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            "audit_decision": "separate_whole_peptide_preparation_from_M3L_monomer",
            "baseline_assay_record": 1,
            "buffer": null,
            "ccd_id": "M3L",
            "ccd_mapping_source": null,
            "chemical_id": null,
            "chemical_identity_status": "defined_modified_peptide_sequence_not_monomer_identity",
            "component_context": "nonstandard_polymer_monomer",
            "compound_name": "H4K20me3 peptide / trimethyllysine monomer",
            "conditions": "{}",
            "crystallographic_component_ids": null,
            "domain": "PWWP",
            "domain_id": "UP:Q7Z4V5:PWWP1",
            "endpoint_label_status": null,
            "evidence_class": "structural_occupancy_association",
            "evidence_location": "Table 2; RCSB polymer entity 2",
            "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/",
            "gene": "HDGFL2",
            "interpretation": "Chain H is an 11-residue H4K20me3 peptide AKRHR(M3L)VLRDN. M3L is a modified polymer monomer, not a free drug. The modeled subset must be distinguished from the full deposited peptide.",
            "molecular_entity_type": "modified_histone_peptide",
            "numeric_transcription_status": "not_a_quantitative_affinity_record",
            "numeric_value_inferred_from_structure": 0,
            "pH": null,
            "pdb_id": "3QBY",
            "preparation_id": "PREP:H4K20me3_11mer",
            "protein_id": "UP:Q7Z4V5",
            "qualitative_result": null,
            "reference_id": "PMID:21720545",
            "remaining_uncertainty": "M3L has a polymer residue identity. 3QBY structural occupancy coexists with very weak unfittable solution affinity in Table 1.",
            "replicates": null,
            "role": "histone methyllysine surrogate/partially resolved peptide",
            "source_component_url": "https://data.rcsb.org/rest/v1/core/polymer_entity/3QBY/2",
            "source_id": "S07",
            "source_reported_uncertainty": null,
            "source_reported_units": null,
            "source_reported_value": null,
            "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected",
            "temperature_C": null,
            "uncertainty": null,
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            "unit_conversion": null,
            "units": null,
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            "value_operator": null,
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            "verification_level": "primary_full_text_sections_verified"
          },
          "source_reported_uncertainty": null,
          "source_reported_units": null,
          "source_reported_value": null,
          "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected",
          "target_scope": "domain_specific",
          "temperature_C": null,
          "uncertainty": null,
          "uncertainty_type": null,
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          "verification_level": "primary_full_text_sections_verified"
        },
        {
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          "assay_construct_end": null,
          "assay_construct_start": null,
          "assay_record_id": "PWWP11:ASSAY:0010",
          "assay_type": "Fluorescence polarization binding",
          "assay_value_transferred_to_modeled_stereoisomers": 0,
          "audit_decision": null,
          "baseline_assay_record": 0,
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          "ccd_id": null,
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          "chemical_id": null,
          "chemical_identity_status": "defined_modified_peptide_sequence_not_monomer_identity",
          "component_context": null,
          "compound_id": "PREP:H4K20me3_11mer",
          "compound_name": "H4K20me3 peptide / trimethyllysine monomer",
          "conditions": "{\"sequence\": \"AKRHRK(me3)VLRDN\"}",
          "crystallographic_component_ids": null,
          "curation_version": "frozen-v1.2",
          "domain": "PWWP1",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "endpoint": "Qualitative / association",
          "endpoint_label_status": null,
          "evidence_class": "qualitative_weak_binding",
          "evidence_location": "Table 1 H4K20me3 / HDGF2 cell and footnote",
          "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/",
          "gene": "HDGFL2",
          "interpretation": "Solution binding cannot be quantified from this record; structural occupancy separately linked to 3QBY.",
          "is_measured": true,
          "is_negative": false,
          "method": "Fluorescence polarization binding",
          "molecular_entity_type": "modified_histone_peptide",
          "normalized_exact_uM": null,
          "numeric_transcription_status": "null_preserved_for_unfittable_binding",
          "numeric_value_inferred_from_structure": null,
          "organism": "Homo sapiens",
          "pH": null,
          "pdb_id": "3QBY",
          "preparation_id": "PREP:H4K20me3_11mer",
          "protein_id": "UP:Q7Z4V5",
          "publication_year": 2011,
          "qualitative_result": "Very weak; too weak to fit reliably",
          "reference_id": "PMID:21720545",
          "remaining_uncertainty": null,
          "replicates": null,
          "role": "histone_peptide_assay",
          "source_component_url": null,
          "source_database": "Primary literature (frozen Atlas)",
          "source_id": "S07",
          "source_measurement_key": "cf1c24ea381bee900d125513be012f98cdc2e554af2e1d7231b06e55656883cd",
          "source_original": {
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            "assay_construct_end": null,
            "assay_construct_start": null,
            "assay_record_id": "PWWP11:ASSAY:0010",
            "assay_type": "Fluorescence polarization binding",
            "assay_value_transferred_to_modeled_stereoisomers": 0,
            "audit_decision": null,
            "baseline_assay_record": 0,
            "buffer": null,
            "ccd_id": null,
            "ccd_mapping_source": null,
            "chemical_id": null,
            "chemical_identity_status": "defined_modified_peptide_sequence_not_monomer_identity",
            "component_context": null,
            "compound_name": "H4K20me3 peptide / trimethyllysine monomer",
            "conditions": "{\"sequence\": \"AKRHRK(me3)VLRDN\"}",
            "crystallographic_component_ids": null,
            "domain": "PWWP1",
            "domain_id": "UP:Q7Z4V5:PWWP1",
            "endpoint_label_status": null,
            "evidence_class": "qualitative_weak_binding",
            "evidence_location": "Table 1 H4K20me3 / HDGF2 cell and footnote",
            "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/",
            "gene": "HDGFL2",
            "interpretation": "Solution binding cannot be quantified from this record; structural occupancy separately linked to 3QBY.",
            "molecular_entity_type": "modified_histone_peptide",
            "numeric_transcription_status": "null_preserved_for_unfittable_binding",
            "numeric_value_inferred_from_structure": null,
            "pH": null,
            "pdb_id": "3QBY",
            "preparation_id": "PREP:H4K20me3_11mer",
            "protein_id": "UP:Q7Z4V5",
            "qualitative_result": "Very weak; too weak to fit reliably",
            "reference_id": "PMID:21720545",
            "remaining_uncertainty": null,
            "replicates": null,
            "role": "histone_peptide_assay",
            "source_component_url": null,
            "source_id": "S07",
            "source_reported_uncertainty": null,
            "source_reported_units": null,
            "source_reported_value": null,
            "source_verification_scope": "local_primary_full_text_XML_table_verified",
            "temperature_C": null,
            "uncertainty": null,
            "uncertainty_type": null,
            "uncertainty_uM": null,
            "unit_conversion": null,
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            "value_operator": null,
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            "verification_level": null
          },
          "source_reported_uncertainty": null,
          "source_reported_units": null,
          "source_reported_value": null,
          "source_verification_scope": "local_primary_full_text_XML_table_verified",
          "target_scope": "domain_specific",
          "temperature_C": null,
          "uncertainty": null,
          "uncertainty_type": null,
          "uncertainty_uM": null,
          "unit_conversion": null,
          "units": null,
          "value": null,
          "value_operator": null,
          "value_uM": null,
          "verification_level": null
        }
      ],
      "matched_assay_count": 2
    },
    {
      "aliases": [
        "NbH10"
      ],
      "assay_count": 3,
      "associated_pdb_ids": [],
      "bound_structure_count": 0,
      "category": "Bioactivity only",
      "chemical_id": null,
      "classifications": [
        "Preparation identity unresolved"
      ],
      "compound_id": "PREP:NbH10",
      "curation_version": "phase5-1.0.0",
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:O75475:PWWP1",
        "UP:Q7Z4V5:PWWP1"
      ],
      "entity_kind": "experimental_preparation",
      "genes": [
        "HDGFL2",
        "PSIP1"
      ],
      "has_bioactivity_only": true,
      "has_source_conflict": false,
      "identity": null,
      "identity_note": "Complete deposited identity retained; no connectivity-only or name-only merge.",
      "identity_resolved": false,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 3,
      "name": "NbH10",
      "negative_count": 0,
      "observation_ids": [
        "PWWP:ASSAY:0032",
        "PWWP11:ASSAY:0008",
        "PWWP11:ASSAY:0009"
      ],
      "pdb_structure_count": 0,
      "preparation_count": 1,
      "preparation_ids": [
        "PREP:NbH10"
      ],
      "protein_ids": [
        "UP:O75475",
        "UP:Q7Z4V5"
      ],
      "relationships": [],
      "relevant": true,
      "search_text": "nbh10 prep:nbh10 nbh10 hdgfl2 psip1 up:o75475:pwwp1 up:q7z4v5:pwwp1 {} pmid:42194065 2026 https://pmc.ncbi.nlm.nih.gov/articles/pmc13204740/ pmid:42194065 2026 https://pmc.ncbi.nlm.nih.gov/articles/pmc13204740/ pmid:42194065 2026 https://pmc.ncbi.nlm.nih.gov/articles/pmc13204740/",
      "source_urls": [
        "https://pmc.ncbi.nlm.nih.gov/articles/PMC13204740/"
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      "verification_pending": false,
      "context_observations": [
        {
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          "curation_version": "frozen-v1.2",
          "domain": "PWWP1",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "endpoint": "Kd",
          "endpoint_label_status": null,
          "evidence_class": "direct_binding_affinity",
          "evidence_location": "Table 1 NbH10 column; SPR methods",
          "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13204740/",
          "gene": "HDGFL2",
          "interpretation": "Apparent SPR affinity of a nanobody; not a small molecule or a solved nanobody–PWWP complex.",
          "is_measured": true,
          "is_negative": false,
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          "organism": "Homo sapiens",
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          "source_measurement_key": "e12b93148f6a933f9b18d6f836060c5896730ee09245958afffc84e7b81736bc",
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            "domain": "PWWP1",
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            "pH": 7.4,
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            "source_id": "S06",
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            "source_verification_scope": "local_primary_full_text_XML_table_and_methods_verified",
            "temperature_C": 25,
            "uncertainty": 1.8,
            "uncertainty_type": "SD",
            "uncertainty_uM": 0.0018,
            "unit_conversion": null,
            "units": "nM",
            "value": 81.2,
            "value_operator": "=",
            "value_uM": 0.0812,
            "verification_level": null
          },
          "source_reported_uncertainty": null,
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          "source_verification_scope": "local_primary_full_text_XML_table_and_methods_verified",
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          "uncertainty_type": "SD",
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          "unit_conversion": null,
          "units": "nM",
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          "value_operator": "=",
          "value_uM": 0.0812,
          "verification_level": null
        }
      ],
      "context_structures": [],
      "context_assay_count": 1,
      "context_measured_count": 1,
      "context_bound_count": 0,
      "context_pdb_count": 0,
      "context_negative_count": 0,
      "context_is_probe": false,
      "context_bioactivity_only": true,
      "context_kind": "Bioactivity only",
      "science": {
        "studied_compound": false,
        "measured_count": 0,
        "structural_research_ligand": false,
        "research_pdb_count": 0,
        "other_component": false,
        "component_site_count": 0,
        "verification_queue": true,
        "positive_direct_binder": false,
        "reported_probe": false,
        "reported_control": false,
        "cellular_activity": false,
        "protein_degradation": false,
        "bioactivity_only": false,
        "research_site_count": 0,
        "unknown_site_count": 0,
        "annotation_roles": [
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        ]
      },
      "science_label": "Identity / evidence review pending",
      "science_profile": {
        "annotation_roles": [
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        ],
        "cellular_activity": false,
        "chemical_id": null,
        "compound_id": "PREP:NbH10",
        "entity_kind": "experimental_preparation",
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        "measured_observation_count": 0,
        "name": "NbH10",
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        "other_site_count": 0,
        "positive_direct_binder": false,
        "primary_view": "unresolved",
        "protein_degradation": false,
        "reported_control": false,
        "reported_probe": false,
        "rule": "Independent source observations + per-site coordinate role, not universal pharmacology",
        "source_observation_ids": [
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        "source_site_ids": [],
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        "structural_research_site_count": 0,
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        "total_observation_count": 3,
        "uncertain_site_count": 0,
        "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.",
        "verification_queue": true,
        "verification_status": "source_scoped_mixed"
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      "science_site_roles": {},
      "science_assay_roles": {
        "PWWP11:ASSAY:0009": {
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          "reported_probe": false,
          "rule": "Phase5 source-curated evidence_class, material, target_scope, source role; no inferred affinities",
          "source_id": "S06",
          "source_location": "Table 1 NbH10 column; SPR methods",
          "source_role": "macromolecular_binder",
          "source_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13204740/",
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          "target_scope": "domain_specific",
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          "units": "nM",
          "value": 81.2,
          "verification_status": "source_scope_unresolved"
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      },
      "example": {
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        "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13204740/",
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          "chemical_identity_status": "named_macromolecule_no_full_sequence_identity",
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          "crystallographic_component_ids": null,
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    },
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      "aliases": [
        "(1R)-N-methyl-1-(pyridin-4-yl)propan-1-amine"
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      "entity_kind": "chemical_identity",
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        "formulae": "[\"C9 H14 N2\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "LOFCJGPTBIGJGR-SECBINFHSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "CC[C@@H](c1ccncc1)NC",
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      },
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      "is_probe": false,
      "measured_observation_count": 0,
      "name": "(1R)-N-methyl-1-(pyridin-4-yl)propan-1-amine",
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      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:Q7Z4V5"
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      "relationships": [],
      "relevant": true,
      "search_text": "(1r)-n-methyl-1-(pyridin-4-yl)propan-1-amine inchikey:lofcjgptbigjgr-secbinfhsa-n (1r)-n-methyl-1-(pyridin-4-yl)propan-1-amine hdgfl2 up:q7z4v5:pwwp1 7hh9 {\"aliases\":[\"(1r)-n-methyl-1-(pyridin-4-yl)propan-1-amine\"],\"ccd_ids\":[\"a1a3w\"],\"ccd_names\":\"[\\\"(1r)-n-methyl-1-(pyridin-4-yl)propan-1-amine\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:lofcjgptbigjgr-secbinfhsa-n\",\"connectivity_block\":\"lofcjgptbigjgr\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"a1a3w\\\": 0}\",\"formulae\":\"[\\\"c9 h14 n2\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"lofcjgptbigjgr-secbinfhsa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"cc[c@@h](c1ccncc1)nc\",\"primary_name\":\"(1r)-n-methyl-1-(pyridin-4-yl)propan-1-amine\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"a1a3w\\\": \\\"cc[c@@h](c1ccncc1)nc\\\"}\",\"source_metadata_sha256\":\"{\\\"a1a3w\\\": \\\"24422670d47c3f69b40e9e5fcf4302c8bc5a779a3472d689d6de59aebf2364bc\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/a1a3w\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/A1A3W"
      ],
      "verification_pending": true,
      "context_observations": [],
      "context_structures": [
        {
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            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}]",
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          "chain_id": "PDB:7HH9:CHAIN:B:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:LOFCJGPTBIGJGR-SECBINFHSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1221, \"uniprot_position\": 15}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4911, \"uniprot_position\": 18}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4663, \"uniprot_position\": 21}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5448, \"uniprot_position\": 44}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5212, \"uniprot_position\": 47}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.6942, \"uniprot_position\": 49}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.993, \"uniprot_position\": 50}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8667, \"uniprot_position\": 51}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"B\"]",
            "auth_seq_id": "103",
            "ccd_id": "A1A3W",
            "chemical_id": "INCHIKEY:LOFCJGPTBIGJGR-SECBINFHSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 11,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "J",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:7HH9:LIG:J:A1A3W:103:.",
            "nearest_polypeptide_distance_angstrom": 2.6942,
            "nearest_polypeptide_label_asym_id": "B",
            "occupancy_max": 0.84,
            "occupancy_min": 0.84,
            "pdb_id": "7HH9",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1518, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.3696, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1221, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4911, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4663, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5448, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5212, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.6942, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.993, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8667, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Co-Crystals/7HH9/original.cif",
            "source_coordinate_sha256": "baa408d905f4dbb19596c6c7614353ad9dfb1948f85ecf3031a405fb62d25c08",
            "unique_heavy_atom_names": 11
          },
          "ligand_instance_id": "PDB:7HH9:LIG:J:A1A3W:103:.",
          "ligand_label_asym_id": "J",
          "minimum_Pfam_distance_angstrom": 2.6942,
          "minimum_chain_distance_angstrom": 2.6942,
          "minimum_core_distance_angstrom": 2.6942,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "7HH9",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "B",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally deposited fragment",
          "role_category": "functional",
          "site_id": "PDB:7HH9:LIG:J:A1A3W:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "source_coordinate_sha256": "baa408d905f4dbb19596c6c7614353ad9dfb1948f85ecf3031a405fb62d25c08"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.7615, \"uniprot_position\": 15}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6279, \"uniprot_position\": 18}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5972, \"uniprot_position\": 21}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6916, \"uniprot_position\": 44}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5102, \"uniprot_position\": 47}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.7182, \"uniprot_position\": 49}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8128, \"uniprot_position\": 50}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0789, \"uniprot_position\": 51}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1A3W",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.7615, \"uniprot_position\": 15}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6279, \"uniprot_position\": 18}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5972, \"uniprot_position\": 21}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6916, \"uniprot_position\": 44}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5102, \"uniprot_position\": 47}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.7182, \"uniprot_position\": 49}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8128, \"uniprot_position\": 50}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0789, \"uniprot_position\": 51}]",
          "chain_id": "PDB:7HH9:CHAIN:C:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:LOFCJGPTBIGJGR-SECBINFHSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.7615, \"uniprot_position\": 15}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6279, \"uniprot_position\": 18}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5972, \"uniprot_position\": 21}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6916, \"uniprot_position\": 44}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5102, \"uniprot_position\": 47}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.7182, \"uniprot_position\": 49}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8128, \"uniprot_position\": 50}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0789, \"uniprot_position\": 51}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"C\"]",
            "auth_seq_id": "102",
            "ccd_id": "A1A3W",
            "chemical_id": "INCHIKEY:LOFCJGPTBIGJGR-SECBINFHSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"C\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 11,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "L",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:7HH9:LIG:L:A1A3W:102:.",
            "nearest_polypeptide_distance_angstrom": 2.7182,
            "nearest_polypeptide_label_asym_id": "C",
            "occupancy_max": 0.62,
            "occupancy_min": 0.62,
            "pdb_id": "7HH9",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.7615, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6279, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5972, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6916, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5102, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.7182, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8128, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0789, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Co-Crystals/7HH9/original.cif",
            "source_coordinate_sha256": "baa408d905f4dbb19596c6c7614353ad9dfb1948f85ecf3031a405fb62d25c08",
            "unique_heavy_atom_names": 11
          },
          "ligand_instance_id": "PDB:7HH9:LIG:L:A1A3W:102:.",
          "ligand_label_asym_id": "L",
          "minimum_Pfam_distance_angstrom": 2.7182,
          "minimum_chain_distance_angstrom": 2.7182,
          "minimum_core_distance_angstrom": 2.7182,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "7HH9",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "C",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally deposited fragment",
          "role_category": "functional",
          "site_id": "PDB:7HH9:LIG:L:A1A3W:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "source_coordinate_sha256": "baa408d905f4dbb19596c6c7614353ad9dfb1948f85ecf3031a405fb62d25c08"
        }
      ],
      "context_assay_count": 0,
      "context_measured_count": 0,
      "context_bound_count": 1,
      "context_pdb_count": 1,
      "context_negative_count": 0,
      "context_is_probe": false,
      "context_bioactivity_only": false,
      "context_kind": "PWWP-proximal structure",
      "science": {
        "studied_compound": false,
        "measured_count": 0,
        "structural_research_ligand": true,
        "research_pdb_count": 1,
        "other_component": false,
        "component_site_count": 0,
        "verification_queue": true,
        "positive_direct_binder": false,
        "reported_probe": false,
        "reported_control": false,
        "cellular_activity": false,
        "protein_degradation": false,
        "bioactivity_only": false,
        "research_site_count": 3,
        "unknown_site_count": 0,
        "annotation_roles": [
          "structural",
          "unresolved"
        ]
      },
      "science_label": "Deposited research ligand · no curated assay",
      "science_profile": {
        "annotation_roles": [
          "structural",
          "unresolved"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:LOFCJGPTBIGJGR-SECBINFHSA-N",
        "compound_id": "INCHIKEY:LOFCJGPTBIGJGR-SECBINFHSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "(1R)-N-methyl-1-(pyridin-4-yl)propan-1-amine",
        "other_pdb_component": false,
        "other_site_count": 0,
        "positive_direct_binder": false,
        "primary_view": "structural",
        "protein_degradation": false,
        "reported_control": false,
        "reported_probe": false,
        "rule": "Independent source observations + per-site coordinate role, not universal pharmacology",
        "source_observation_ids": [],
        "source_site_ids": [
          "PDB:7HH9:LIG:J:A1A3W:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:7HH9:LIG:J:A1A3W:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH9:LIG:L:A1A3W:102:.:SITE:UP:Q7Z4V5:PWWP1:C"
        ],
        "structural_research_ligand": true,
        "structural_research_site_count": 3,
        "studied_compound": false,
        "total_observation_count": 0,
        "uncertain_site_count": 0,
        "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.",
        "verification_queue": true,
        "verification_status": "source_scoped_mixed"
      },
      "science_site_roles": {
        "PDB:7HH9:LIG:J:A1A3W:103:.:SITE:UP:Q7Z4V5:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A3W",
          "chemical_id": "INCHIKEY:LOFCJGPTBIGJGR-SECBINFHSA-N",
          "compound_id": "INCHIKEY:LOFCJGPTBIGJGR-SECBINFHSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "baa408d905f4dbb19596c6c7614353ad9dfb1948f85ecf3031a405fb62d25c08",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HH9:LIG:J:A1A3W:103:.",
          "observed_other_component": false,
          "pdb_id": "7HH9",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HH9:LIG:J:A1A3W:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HH9",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:7HH9:LIG:J:A1A3W:103:.:SITE:UP:Q7Z4V5:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A3W",
          "chemical_id": "INCHIKEY:LOFCJGPTBIGJGR-SECBINFHSA-N",
          "compound_id": "INCHIKEY:LOFCJGPTBIGJGR-SECBINFHSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "baa408d905f4dbb19596c6c7614353ad9dfb1948f85ecf3031a405fb62d25c08",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HH9:LIG:J:A1A3W:103:.",
          "observed_other_component": false,
          "pdb_id": "7HH9",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HH9:LIG:J:A1A3W:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HH9",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:7HH9:LIG:L:A1A3W:102:.:SITE:UP:Q7Z4V5:PWWP1:C": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A3W",
          "chemical_id": "INCHIKEY:LOFCJGPTBIGJGR-SECBINFHSA-N",
          "compound_id": "INCHIKEY:LOFCJGPTBIGJGR-SECBINFHSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "baa408d905f4dbb19596c6c7614353ad9dfb1948f85ecf3031a405fb62d25c08",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HH9:LIG:L:A1A3W:102:.",
          "observed_other_component": false,
          "pdb_id": "7HH9",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HH9:LIG:L:A1A3W:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HH9",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        }
      },
      "science_assay_roles": {},
      "example": null,
      "matched_observations": [],
      "matched_assay_count": 0
    },
    {
      "aliases": [
        "(2R)-1-(cyclohexylamino)propan-2-ol"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "7HHD"
      ],
      "bound_structure_count": 1,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "computed_inchikey": "HFHPBMVMXFZJNO-QMMMGPOBSA-N",
        "status": "source_smiles_inchikey_disagreement_no_depiction"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:Q7Z4V5:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "HDGFL2"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": true,
      "identity": {
        "aliases": [
          "(2R)-1-(cyclohexylamino)propan-2-ol"
        ],
        "ccd_ids": [
          "A1A3V"
        ],
        "ccd_names": "[\"(2R)-1-(cyclohexylamino)propan-2-ol\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
        "connectivity_block": "HFHPBMVMXFZJNO",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"A1A3V\": 0}",
        "formulae": "[\"C9 H19 N O\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "HFHPBMVMXFZJNO-MRVPVSSYSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "C[C@@H](CNC1CCCCC1)O",
        "primary_name": "(2R)-1-(cyclohexylamino)propan-2-ol",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"A1A3V\": \"C[C@@H](CNC1CCCCC1)O\"}",
        "source_metadata_sha256": "{\"A1A3V\": \"76d3f00ab561bb56ff270096439169b206f9bfed5ccf15063b3fea8f6a817e8b\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/A1A3V"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "(2R)-1-(cyclohexylamino)propan-2-ol",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:Q7Z4V5"
      ],
      "relationships": [],
      "relevant": true,
      "search_text": "(2r)-1-(cyclohexylamino)propan-2-ol inchikey:hfhpbmvmxfzjno-mrvpvssysa-n (2r)-1-(cyclohexylamino)propan-2-ol hdgfl2 up:q7z4v5:pwwp1 7hhd {\"aliases\":[\"(2r)-1-(cyclohexylamino)propan-2-ol\"],\"ccd_ids\":[\"a1a3v\"],\"ccd_names\":\"[\\\"(2r)-1-(cyclohexylamino)propan-2-ol\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:hfhpbmvmxfzjno-mrvpvssysa-n\",\"connectivity_block\":\"hfhpbmvmxfzjno\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"a1a3v\\\": 0}\",\"formulae\":\"[\\\"c9 h19 n o\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"hfhpbmvmxfzjno-mrvpvssysa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c[c@@h](cnc1ccccc1)o\",\"primary_name\":\"(2r)-1-(cyclohexylamino)propan-2-ol\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"a1a3v\\\": \\\"c[c@@h](cnc1ccccc1)o\\\"}\",\"source_metadata_sha256\":\"{\\\"a1a3v\\\": \\\"76d3f00ab561bb56ff270096439169b206f9bfed5ccf15063b3fea8f6a817e8b\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/a1a3v\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/A1A3V"
      ],
      "verification_pending": true,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"29\", \"component\": \"ALA\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0621, \"uniprot_position\": 29}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2563, \"uniprot_position\": 30}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8514, \"uniprot_position\": 31}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1A3V",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"29\", \"component\": \"ALA\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0621, \"uniprot_position\": 29}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2563, \"uniprot_position\": 30}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8514, \"uniprot_position\": 31}]",
          "chain_id": "PDB:7HHD:CHAIN:A:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 2,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"29\", \"component\": \"ALA\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0621, \"uniprot_position\": 29}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2563, \"uniprot_position\": 30}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8514, \"uniprot_position\": 31}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"B\"]",
            "auth_seq_id": "103",
            "ccd_id": "A1A3V",
            "chemical_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 11,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "J",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:7HHD:LIG:J:A1A3V:103:.",
            "nearest_polypeptide_distance_angstrom": 2.5013,
            "nearest_polypeptide_label_asym_id": "B",
            "occupancy_max": 0.82,
            "occupancy_min": 0.82,
            "pdb_id": "7HHD",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"29\", \"component\": \"ALA\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0621, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2563, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8514, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7497, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.262, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6403, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6629, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7542, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.5013, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Co-Crystals/7HHD/original.cif",
            "source_coordinate_sha256": "96a76c3d4db63c21ddd5c258bbb56fa9b78d8b1461055348ae449330c5ab0453",
            "unique_heavy_atom_names": 11
          },
          "ligand_instance_id": "PDB:7HHD:LIG:J:A1A3V:103:.",
          "ligand_label_asym_id": "J",
          "minimum_Pfam_distance_angstrom": 3.2563,
          "minimum_chain_distance_angstrom": 3.2563,
          "minimum_core_distance_angstrom": 3.2563,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "7HHD",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "A",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally deposited fragment",
          "role_category": "functional",
          "site_id": "PDB:7HHD:LIG:J:A1A3V:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_coordinate_sha256": "96a76c3d4db63c21ddd5c258bbb56fa9b78d8b1461055348ae449330c5ab0453"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7497, \"uniprot_position\": 15}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.262, \"uniprot_position\": 18}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6403, \"uniprot_position\": 21}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6629, \"uniprot_position\": 44}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7542, \"uniprot_position\": 47}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.5013, \"uniprot_position\": 49}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1A3V",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7497, \"uniprot_position\": 15}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.262, \"uniprot_position\": 18}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6403, \"uniprot_position\": 21}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6629, \"uniprot_position\": 44}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7542, \"uniprot_position\": 47}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.5013, \"uniprot_position\": 49}]",
          "chain_id": "PDB:7HHD:CHAIN:B:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7497, \"uniprot_position\": 15}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.262, \"uniprot_position\": 18}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6403, \"uniprot_position\": 21}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6629, \"uniprot_position\": 44}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7542, \"uniprot_position\": 47}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.5013, \"uniprot_position\": 49}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"B\"]",
            "auth_seq_id": "103",
            "ccd_id": "A1A3V",
            "chemical_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 11,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "J",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:7HHD:LIG:J:A1A3V:103:.",
            "nearest_polypeptide_distance_angstrom": 2.5013,
            "nearest_polypeptide_label_asym_id": "B",
            "occupancy_max": 0.82,
            "occupancy_min": 0.82,
            "pdb_id": "7HHD",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"29\", \"component\": \"ALA\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0621, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2563, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8514, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7497, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.262, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6403, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6629, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7542, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.5013, \"uniprot_position\": null}]",
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            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Co-Crystals/7HHD/original.cif",
            "source_coordinate_sha256": "96a76c3d4db63c21ddd5c258bbb56fa9b78d8b1461055348ae449330c5ab0453",
            "unique_heavy_atom_names": 11
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          "ligand_instance_id": "PDB:7HHD:LIG:J:A1A3V:103:.",
          "ligand_label_asym_id": "J",
          "minimum_Pfam_distance_angstrom": 2.5013,
          "minimum_chain_distance_angstrom": 2.5013,
          "minimum_core_distance_angstrom": 2.5013,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "7HHD",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "B",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally deposited fragment",
          "role_category": "functional",
          "site_id": "PDB:7HHD:LIG:J:A1A3V:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "source_coordinate_sha256": "96a76c3d4db63c21ddd5c258bbb56fa9b78d8b1461055348ae449330c5ab0453"
        }
      ],
      "context_assay_count": 0,
      "context_measured_count": 0,
      "context_bound_count": 1,
      "context_pdb_count": 1,
      "context_negative_count": 0,
      "context_is_probe": false,
      "context_bioactivity_only": false,
      "context_kind": "PWWP-proximal structure",
      "science": {
        "studied_compound": false,
        "measured_count": 0,
        "structural_research_ligand": true,
        "research_pdb_count": 1,
        "other_component": false,
        "component_site_count": 0,
        "verification_queue": true,
        "positive_direct_binder": false,
        "reported_probe": false,
        "reported_control": false,
        "cellular_activity": false,
        "protein_degradation": false,
        "bioactivity_only": false,
        "research_site_count": 2,
        "unknown_site_count": 0,
        "annotation_roles": [
          "structural",
          "unresolved"
        ]
      },
      "science_label": "Deposited research ligand · no curated assay",
      "science_profile": {
        "annotation_roles": [
          "structural",
          "unresolved"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
        "compound_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "(2R)-1-(cyclohexylamino)propan-2-ol",
        "other_pdb_component": false,
        "other_site_count": 0,
        "positive_direct_binder": false,
        "primary_view": "structural",
        "protein_degradation": false,
        "reported_control": false,
        "reported_probe": false,
        "rule": "Independent source observations + per-site coordinate role, not universal pharmacology",
        "source_observation_ids": [],
        "source_site_ids": [
          "PDB:7HHD:LIG:J:A1A3V:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:7HHD:LIG:J:A1A3V:103:.:SITE:UP:Q7Z4V5:PWWP1:B"
        ],
        "structural_research_ligand": true,
        "structural_research_site_count": 2,
        "studied_compound": false,
        "total_observation_count": 0,
        "uncertain_site_count": 0,
        "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.",
        "verification_queue": true,
        "verification_status": "source_scoped_mixed"
      },
      "science_site_roles": {
        "PDB:7HHD:LIG:J:A1A3V:103:.:SITE:UP:Q7Z4V5:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A3V",
          "chemical_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
          "compound_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "96a76c3d4db63c21ddd5c258bbb56fa9b78d8b1461055348ae449330c5ab0453",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HHD:LIG:J:A1A3V:103:.",
          "observed_other_component": false,
          "pdb_id": "7HHD",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HHD:LIG:J:A1A3V:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HHD",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:7HHD:LIG:J:A1A3V:103:.:SITE:UP:Q7Z4V5:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A3V",
          "chemical_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
          "compound_id": "INCHIKEY:HFHPBMVMXFZJNO-MRVPVSSYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "96a76c3d4db63c21ddd5c258bbb56fa9b78d8b1461055348ae449330c5ab0453",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HHD:LIG:J:A1A3V:103:.",
          "observed_other_component": false,
          "pdb_id": "7HHD",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HHD:LIG:J:A1A3V:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HHD",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        }
      },
      "science_assay_roles": {},
      "example": null,
      "matched_observations": [],
      "matched_assay_count": 0
    },
    {
      "aliases": [
        "(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "7HGH"
      ],
      "bound_structure_count": 1,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "computed_inchikey": "KKBVPDRSYCAPEU-ZCFIWIBFSA-N",
        "status": "source_smiles_inchikey_disagreement_no_depiction"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:Q7Z4V5:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "HDGFL2"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": true,
      "identity": {
        "aliases": [
          "(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide"
        ],
        "ccd_ids": [
          "A1A4A"
        ],
        "ccd_names": "[\"(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
        "connectivity_block": "KKBVPDRSYCAPEU",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"A1A4A\": 0}",
        "formulae": "[\"C9 H13 N3 O2 S\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "KKBVPDRSYCAPEU-UHFFFAOYSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "CCc1nnc(s1)NC(=O)[C@H]2CCCO2",
        "primary_name": "(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"A1A4A\": \"CCc1nnc(s1)NC(=O)[C@H]2CCCO2\"}",
        "source_metadata_sha256": "{\"A1A4A\": \"b1ef5a523d68914b3e27602b3185a59c4bd2d3393184fe071f92210ccd838198\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/A1A4A"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:Q7Z4V5"
      ],
      "relationships": [],
      "relevant": true,
      "search_text": "(2s)-n-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide inchikey:kkbvpdrsycapeu-uhfffaoysa-n (2s)-n-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide hdgfl2 up:q7z4v5:pwwp1 7hgh {\"aliases\":[\"(2s)-n-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide\"],\"ccd_ids\":[\"a1a4a\"],\"ccd_names\":\"[\\\"(2s)-n-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:kkbvpdrsycapeu-uhfffaoysa-n\",\"connectivity_block\":\"kkbvpdrsycapeu\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"a1a4a\\\": 0}\",\"formulae\":\"[\\\"c9 h13 n3 o2 s\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"kkbvpdrsycapeu-uhfffaoysa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"ccc1nnc(s1)nc(=o)[c@h]2ccco2\",\"primary_name\":\"(2s)-n-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"a1a4a\\\": \\\"ccc1nnc(s1)nc(=o)[c@h]2ccco2\\\"}\",\"source_metadata_sha256\":\"{\\\"a1a4a\\\": \\\"b1ef5a523d68914b3e27602b3185a59c4bd2d3393184fe071f92210ccd838198\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/a1a4a\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/A1A4A"
      ],
      "verification_pending": true,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"29\", \"component\": \"ALA\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.9605, \"uniprot_position\": 29}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2773, \"uniprot_position\": 30}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4463, \"uniprot_position\": 31}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1A4A",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"29\", \"component\": \"ALA\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.9605, \"uniprot_position\": 29}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2773, \"uniprot_position\": 30}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4463, \"uniprot_position\": 31}]",
          "chain_id": "PDB:7HGH:CHAIN:A:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 2,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"29\", \"component\": \"ALA\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.9605, \"uniprot_position\": 29}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2773, \"uniprot_position\": 30}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4463, \"uniprot_position\": 31}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"B\"]",
            "auth_seq_id": "103",
            "ccd_id": "A1A4A",
            "chemical_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 15,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "J",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:7HGH:LIG:J:A1A4A:103:.",
            "nearest_polypeptide_distance_angstrom": 2.9902,
            "nearest_polypeptide_label_asym_id": "B",
            "occupancy_max": 0.8,
            "occupancy_min": 0.8,
            "pdb_id": "7HGH",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"29\", \"component\": \"ALA\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.9605, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2773, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4463, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7311, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0768, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5812, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.711, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9902, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.404, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Co-Crystals/7HGH/original.cif",
            "source_coordinate_sha256": "e8175d471c5215a7106b7213ee03086e157c659d0f8c163ee2397889e9ffb071",
            "unique_heavy_atom_names": 15
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          "ligand_instance_id": "PDB:7HGH:LIG:J:A1A4A:103:.",
          "ligand_label_asym_id": "J",
          "minimum_Pfam_distance_angstrom": 3.2773,
          "minimum_chain_distance_angstrom": 3.2773,
          "minimum_core_distance_angstrom": 3.2773,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "7HGH",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "A",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally deposited fragment",
          "role_category": "functional",
          "site_id": "PDB:7HGH:LIG:J:A1A4A:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_coordinate_sha256": "e8175d471c5215a7106b7213ee03086e157c659d0f8c163ee2397889e9ffb071"
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        {
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          "biochemical_activity_inferred": 0,
          "ccd_id": "A1A4A",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7311, \"uniprot_position\": 15}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0768, \"uniprot_position\": 18}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5812, \"uniprot_position\": 21}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.711, \"uniprot_position\": 44}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9902, \"uniprot_position\": 47}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.404, \"uniprot_position\": 49}]",
          "chain_id": "PDB:7HGH:CHAIN:B:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7311, \"uniprot_position\": 15}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0768, \"uniprot_position\": 18}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5812, \"uniprot_position\": 21}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.711, \"uniprot_position\": 44}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9902, \"uniprot_position\": 47}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.404, \"uniprot_position\": 49}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"B\"]",
            "auth_seq_id": "103",
            "ccd_id": "A1A4A",
            "chemical_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 15,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "J",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:7HGH:LIG:J:A1A4A:103:.",
            "nearest_polypeptide_distance_angstrom": 2.9902,
            "nearest_polypeptide_label_asym_id": "B",
            "occupancy_max": 0.8,
            "occupancy_min": 0.8,
            "pdb_id": "7HGH",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"29\", \"component\": \"ALA\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.9605, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2773, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4463, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7311, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0768, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5812, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.711, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9902, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.404, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Co-Crystals/7HGH/original.cif",
            "source_coordinate_sha256": "e8175d471c5215a7106b7213ee03086e157c659d0f8c163ee2397889e9ffb071",
            "unique_heavy_atom_names": 15
          },
          "ligand_instance_id": "PDB:7HGH:LIG:J:A1A4A:103:.",
          "ligand_label_asym_id": "J",
          "minimum_Pfam_distance_angstrom": 2.9902,
          "minimum_chain_distance_angstrom": 2.9902,
          "minimum_core_distance_angstrom": 2.9902,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "7HGH",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "B",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally deposited fragment",
          "role_category": "functional",
          "site_id": "PDB:7HGH:LIG:J:A1A4A:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "source_coordinate_sha256": "e8175d471c5215a7106b7213ee03086e157c659d0f8c163ee2397889e9ffb071"
        }
      ],
      "context_assay_count": 0,
      "context_measured_count": 0,
      "context_bound_count": 1,
      "context_pdb_count": 1,
      "context_negative_count": 0,
      "context_is_probe": false,
      "context_bioactivity_only": false,
      "context_kind": "PWWP-proximal structure",
      "science": {
        "studied_compound": false,
        "measured_count": 0,
        "structural_research_ligand": true,
        "research_pdb_count": 1,
        "other_component": false,
        "component_site_count": 0,
        "verification_queue": true,
        "positive_direct_binder": false,
        "reported_probe": false,
        "reported_control": false,
        "cellular_activity": false,
        "protein_degradation": false,
        "bioactivity_only": false,
        "research_site_count": 2,
        "unknown_site_count": 0,
        "annotation_roles": [
          "structural",
          "unresolved"
        ]
      },
      "science_label": "Deposited research ligand · no curated assay",
      "science_profile": {
        "annotation_roles": [
          "structural",
          "unresolved"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
        "compound_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide",
        "other_pdb_component": false,
        "other_site_count": 0,
        "positive_direct_binder": false,
        "primary_view": "structural",
        "protein_degradation": false,
        "reported_control": false,
        "reported_probe": false,
        "rule": "Independent source observations + per-site coordinate role, not universal pharmacology",
        "source_observation_ids": [],
        "source_site_ids": [
          "PDB:7HGH:LIG:J:A1A4A:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:7HGH:LIG:J:A1A4A:103:.:SITE:UP:Q7Z4V5:PWWP1:B"
        ],
        "structural_research_ligand": true,
        "structural_research_site_count": 2,
        "studied_compound": false,
        "total_observation_count": 0,
        "uncertain_site_count": 0,
        "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.",
        "verification_queue": true,
        "verification_status": "source_scoped_mixed"
      },
      "science_site_roles": {
        "PDB:7HGH:LIG:J:A1A4A:103:.:SITE:UP:Q7Z4V5:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A4A",
          "chemical_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "e8175d471c5215a7106b7213ee03086e157c659d0f8c163ee2397889e9ffb071",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HGH:LIG:J:A1A4A:103:.",
          "observed_other_component": false,
          "pdb_id": "7HGH",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HGH:LIG:J:A1A4A:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HGH",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:7HGH:LIG:J:A1A4A:103:.:SITE:UP:Q7Z4V5:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A4A",
          "chemical_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:KKBVPDRSYCAPEU-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "e8175d471c5215a7106b7213ee03086e157c659d0f8c163ee2397889e9ffb071",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HGH:LIG:J:A1A4A:103:.",
          "observed_other_component": false,
          "pdb_id": "7HGH",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HGH:LIG:J:A1A4A:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HGH",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        }
      },
      "science_assay_roles": {},
      "example": null,
      "matched_observations": [],
      "matched_assay_count": 0
    },
    {
      "aliases": [
        "(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "7HH4"
      ],
      "bound_structure_count": 1,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "computed_inchikey": "QLSDWIHANVSIEK-VIFPVBQESA-N",
        "status": "source_smiles_inchikey_disagreement_no_depiction"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:Q7Z4V5:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "HDGFL2"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": true,
      "identity": {
        "aliases": [
          "(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine",
          "(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine"
        ],
        "ccd_ids": [
          "A1A39",
          "W0J"
        ],
        "ccd_names": "[\"(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine\", \"(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
        "connectivity_block": "QLSDWIHANVSIEK",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"A1A39\": 0, \"W0J\": 0}",
        "formulae": "[\"C10 H16 N4\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "QLSDWIHANVSIEK-SECBINFHSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "CN[C@H]1CCCN(C1)c2cccnn2",
        "primary_name": "(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"A1A39\": \"CN[C@H]1CCCN(C1)c2cccnn2\", \"W0J\": \"CN[C@@H]1CCCN(C1)c2cccnn2\"}",
        "source_metadata_sha256": "{\"A1A39\": \"2be522259f301178b4d88aa30a7235ea4cea61815a50d4fd9ab61e6e3b8ca0f2\", \"W0J\": \"c2753fb75957a645377712a5150bf6f4936b9d75c14980ce3deeb8d2e7f1d734\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/A1A39",
          "https://www.rcsb.org/ligand/W0J"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:Q7Z4V5"
      ],
      "relationships": [],
      "relevant": true,
      "search_text": "(3r)-n-methyl-1-(pyridazin-3-yl)piperidin-3-amine inchikey:qlsdwihanvsiek-secbinfhsa-n (3r)-n-methyl-1-(pyridazin-3-yl)piperidin-3-amine hdgfl2 up:q7z4v5:pwwp1 7hh4 {\"aliases\":[\"(3r)-n-methyl-1-(pyridazin-3-yl)piperidin-3-amine\",\"(3r)-n-methyl-1-(pyridazin-3-yl)piperidin-3-amine\"],\"ccd_ids\":[\"a1a39\",\"w0j\"],\"ccd_names\":\"[\\\"(3r)-n-methyl-1-(pyridazin-3-yl)piperidin-3-amine\\\", \\\"(3r)-n-methyl-1-(pyridazin-3-yl)piperidin-3-amine\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:qlsdwihanvsiek-secbinfhsa-n\",\"connectivity_block\":\"qlsdwihanvsiek\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"a1a39\\\": 0, \\\"w0j\\\": 0}\",\"formulae\":\"[\\\"c10 h16 n4\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"qlsdwihanvsiek-secbinfhsa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"cn[c@h]1cccn(c1)c2cccnn2\",\"primary_name\":\"(3r)-n-methyl-1-(pyridazin-3-yl)piperidin-3-amine\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"a1a39\\\": \\\"cn[c@h]1cccn(c1)c2cccnn2\\\", \\\"w0j\\\": \\\"cn[c@@h]1cccn(c1)c2cccnn2\\\"}\",\"source_metadata_sha256\":\"{\\\"a1a39\\\": \\\"2be522259f301178b4d88aa30a7235ea4cea61815a50d4fd9ab61e6e3b8ca0f2\\\", \\\"w0j\\\": \\\"c2753fb75957a645377712a5150bf6f4936b9d75c14980ce3deeb8d2e7f1d734\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/a1a39\",\"https://www.rcsb.org/ligand/w0j\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/A1A39",
        "https://www.rcsb.org/ligand/W0J"
      ],
      "verification_pending": true,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0332, \"uniprot_position\": 15}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1045, \"uniprot_position\": 18}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7254, \"uniprot_position\": 21}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3607, \"uniprot_position\": 44}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7257, \"uniprot_position\": 47}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.1122, \"uniprot_position\": 49}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7537, \"uniprot_position\": 50}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6035, \"uniprot_position\": 51}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1A39",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0332, \"uniprot_position\": 15}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1045, \"uniprot_position\": 18}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7254, \"uniprot_position\": 21}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3607, \"uniprot_position\": 44}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7257, \"uniprot_position\": 47}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.1122, \"uniprot_position\": 49}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7537, \"uniprot_position\": 50}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6035, \"uniprot_position\": 51}]",
          "chain_id": "PDB:7HH4:CHAIN:A:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0332, \"uniprot_position\": 15}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1045, \"uniprot_position\": 18}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7254, \"uniprot_position\": 21}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3607, \"uniprot_position\": 44}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7257, \"uniprot_position\": 47}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.1122, \"uniprot_position\": 49}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7537, \"uniprot_position\": 50}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6035, \"uniprot_position\": 51}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"A\"]",
            "auth_seq_id": "104",
            "ccd_id": "A1A39",
            "chemical_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 14,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "G",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:7HH4:LIG:G:A1A39:104:.",
            "nearest_polypeptide_distance_angstrom": 2.1122,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 0.6,
            "occupancy_min": 0.6,
            "pdb_id": "7HH4",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0332, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1045, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7254, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3607, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7257, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.1122, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7537, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6035, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Co-Crystals/7HH4/original.cif",
            "source_coordinate_sha256": "510e664fc490fc6f401324f1ab8850f0e0dcd84c18bb674bd7a5d054beea887a",
            "unique_heavy_atom_names": 14
          },
          "ligand_instance_id": "PDB:7HH4:LIG:G:A1A39:104:.",
          "ligand_label_asym_id": "G",
          "minimum_Pfam_distance_angstrom": 2.1122,
          "minimum_chain_distance_angstrom": 2.1122,
          "minimum_core_distance_angstrom": 2.1122,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "7HH4",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "A",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally deposited fragment",
          "role_category": "functional",
          "site_id": "PDB:7HH4:LIG:G:A1A39:104:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_coordinate_sha256": "510e664fc490fc6f401324f1ab8850f0e0dcd84c18bb674bd7a5d054beea887a"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4226, \"uniprot_position\": 30}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "W0J",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4226, \"uniprot_position\": 30}]",
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        "positive_direct_binder": false,
        "reported_probe": false,
        "reported_control": false,
        "cellular_activity": false,
        "protein_degradation": false,
        "bioactivity_only": false,
        "research_site_count": 4,
        "unknown_site_count": 0,
        "annotation_roles": [
          "structural",
          "unresolved"
        ]
      },
      "science_label": "Deposited research ligand · no curated assay",
      "science_profile": {
        "annotation_roles": [
          "structural",
          "unresolved"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
        "compound_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine",
        "other_pdb_component": false,
        "other_site_count": 0,
        "positive_direct_binder": false,
        "primary_view": "structural",
        "protein_degradation": false,
        "reported_control": false,
        "reported_probe": false,
        "rule": "Independent source observations + per-site coordinate role, not universal pharmacology",
        "source_observation_ids": [],
        "source_site_ids": [
          "PDB:7HH4:LIG:G:A1A39:104:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:7HH4:LIG:K:W0J:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:7HH4:LIG:K:W0J:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH4:LIG:M:W0J:102:.:SITE:UP:Q7Z4V5:PWWP1:C"
        ],
        "structural_research_ligand": true,
        "structural_research_site_count": 4,
        "studied_compound": false,
        "total_observation_count": 0,
        "uncertain_site_count": 0,
        "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.",
        "verification_queue": true,
        "verification_status": "source_scoped_mixed"
      },
      "science_site_roles": {
        "PDB:7HH4:LIG:G:A1A39:104:.:SITE:UP:Q7Z4V5:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A39",
          "chemical_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
          "compound_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "510e664fc490fc6f401324f1ab8850f0e0dcd84c18bb674bd7a5d054beea887a",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HH4:LIG:G:A1A39:104:.",
          "observed_other_component": false,
          "pdb_id": "7HH4",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HH4:LIG:G:A1A39:104:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HH4",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:7HH4:LIG:K:W0J:103:.:SITE:UP:Q7Z4V5:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/W0J",
          "chemical_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
          "compound_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "510e664fc490fc6f401324f1ab8850f0e0dcd84c18bb674bd7a5d054beea887a",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HH4:LIG:K:W0J:103:.",
          "observed_other_component": false,
          "pdb_id": "7HH4",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HH4:LIG:K:W0J:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HH4",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:7HH4:LIG:K:W0J:103:.:SITE:UP:Q7Z4V5:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/W0J",
          "chemical_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
          "compound_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "510e664fc490fc6f401324f1ab8850f0e0dcd84c18bb674bd7a5d054beea887a",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HH4:LIG:K:W0J:103:.",
          "observed_other_component": false,
          "pdb_id": "7HH4",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HH4:LIG:K:W0J:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HH4",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:7HH4:LIG:M:W0J:102:.:SITE:UP:Q7Z4V5:PWWP1:C": {
          "ccd_url": "https://www.rcsb.org/ligand/W0J",
          "chemical_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
          "compound_id": "INCHIKEY:QLSDWIHANVSIEK-SECBINFHSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "510e664fc490fc6f401324f1ab8850f0e0dcd84c18bb674bd7a5d054beea887a",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HH4:LIG:M:W0J:102:.",
          "observed_other_component": false,
          "pdb_id": "7HH4",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HH4:LIG:M:W0J:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HH4",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        }
      },
      "science_assay_roles": {},
      "example": null,
      "matched_observations": [],
      "matched_assay_count": 0
    },
    {
      "aliases": [
        "2-[(2S)-2-methylpiperidin-1-yl]ethan-1-amine"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "7HH3"
      ],
      "bound_structure_count": 1,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "computed_inchikey": "DBSDZVMWEMKFCH-MRVPVSSYSA-N",
        "status": "source_smiles_inchikey_disagreement_no_depiction"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:Q7Z4V5:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "HDGFL2"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": true,
      "identity": {
        "aliases": [
          "2-[(2S)-2-methylpiperidin-1-yl]ethan-1-amine"
        ],
        "ccd_ids": [
          "A1A3X"
        ],
        "ccd_names": "[\"2-[(2S)-2-methylpiperidin-1-yl]ethan-1-amine\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
        "connectivity_block": "DBSDZVMWEMKFCH",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"A1A3X\": 0}",
        "formulae": "[\"C8 H18 N2\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "DBSDZVMWEMKFCH-QMMMGPOBSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "C[C@@H]1CCCCN1CCN",
        "primary_name": "2-[(2S)-2-methylpiperidin-1-yl]ethan-1-amine",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"A1A3X\": \"C[C@@H]1CCCCN1CCN\"}",
        "source_metadata_sha256": "{\"A1A3X\": \"6c6294dbc7746534bb0ad3359d772fecdfa773fa15edb9f02271df26f2745101\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/A1A3X"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "2-[(2S)-2-methylpiperidin-1-yl]ethan-1-amine",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:Q7Z4V5"
      ],
      "relationships": [],
      "relevant": true,
      "search_text": "2-[(2s)-2-methylpiperidin-1-yl]ethan-1-amine inchikey:dbsdzvmwemkfch-qmmmgpobsa-n 2-[(2s)-2-methylpiperidin-1-yl]ethan-1-amine hdgfl2 up:q7z4v5:pwwp1 7hh3 {\"aliases\":[\"2-[(2s)-2-methylpiperidin-1-yl]ethan-1-amine\"],\"ccd_ids\":[\"a1a3x\"],\"ccd_names\":\"[\\\"2-[(2s)-2-methylpiperidin-1-yl]ethan-1-amine\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:dbsdzvmwemkfch-qmmmgpobsa-n\",\"connectivity_block\":\"dbsdzvmwemkfch\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"a1a3x\\\": 0}\",\"formulae\":\"[\\\"c8 h18 n2\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"dbsdzvmwemkfch-qmmmgpobsa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c[c@@h]1ccccn1ccn\",\"primary_name\":\"2-[(2s)-2-methylpiperidin-1-yl]ethan-1-amine\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"a1a3x\\\": \\\"c[c@@h]1ccccn1ccn\\\"}\",\"source_metadata_sha256\":\"{\\\"a1a3x\\\": \\\"6c6294dbc7746534bb0ad3359d772fecdfa773fa15edb9f02271df26f2745101\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/a1a3x\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/A1A3X"
      ],
      "verification_pending": true,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.36, \"uniprot_position\": 30}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.1218, \"uniprot_position\": 31}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1A3X",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.36, \"uniprot_position\": 30}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.1218, \"uniprot_position\": 31}]",
          "chain_id": "PDB:7HH3:CHAIN:A:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 2,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.36, \"uniprot_position\": 30}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.1218, \"uniprot_position\": 31}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"B\"]",
            "auth_seq_id": "103",
            "ccd_id": "A1A3X",
            "chemical_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 10,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "J",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:7HH3:LIG:J:A1A3X:103:.",
            "nearest_polypeptide_distance_angstrom": 2.9236,
            "nearest_polypeptide_label_asym_id": "B",
            "occupancy_max": 0.84,
            "occupancy_min": 0.84,
            "pdb_id": "7HH3",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.36, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.1218, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8184, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.288, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7382, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5212, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.4652, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9236, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.9195, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.9606, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Co-Crystals/7HH3/original.cif",
            "source_coordinate_sha256": "7ffb4732b6b4b645ba00c198aab7bdaf9256298ac5cff11dde038751a0fd091e",
            "unique_heavy_atom_names": 10
          },
          "ligand_instance_id": "PDB:7HH3:LIG:J:A1A3X:103:.",
          "ligand_label_asym_id": "J",
          "minimum_Pfam_distance_angstrom": 3.36,
          "minimum_chain_distance_angstrom": 3.36,
          "minimum_core_distance_angstrom": 3.36,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "7HH3",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "A",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally deposited fragment",
          "role_category": "functional",
          "site_id": "PDB:7HH3:LIG:J:A1A3X:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_coordinate_sha256": "7ffb4732b6b4b645ba00c198aab7bdaf9256298ac5cff11dde038751a0fd091e"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8184, \"uniprot_position\": 15}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.288, \"uniprot_position\": 18}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7382, \"uniprot_position\": 21}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5212, \"uniprot_position\": 44}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.4652, \"uniprot_position\": 47}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9236, \"uniprot_position\": 49}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.9195, \"uniprot_position\": 50}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.9606, \"uniprot_position\": 51}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1A3X",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8184, \"uniprot_position\": 15}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.288, \"uniprot_position\": 18}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7382, \"uniprot_position\": 21}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5212, \"uniprot_position\": 44}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.4652, \"uniprot_position\": 47}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9236, \"uniprot_position\": 49}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.9195, \"uniprot_position\": 50}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.9606, \"uniprot_position\": 51}]",
          "chain_id": "PDB:7HH3:CHAIN:B:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8184, \"uniprot_position\": 15}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.288, \"uniprot_position\": 18}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7382, \"uniprot_position\": 21}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5212, \"uniprot_position\": 44}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.4652, \"uniprot_position\": 47}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9236, \"uniprot_position\": 49}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.9195, \"uniprot_position\": 50}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.9606, \"uniprot_position\": 51}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"B\"]",
            "auth_seq_id": "103",
            "ccd_id": "A1A3X",
            "chemical_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 10,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "J",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:7HH3:LIG:J:A1A3X:103:.",
            "nearest_polypeptide_distance_angstrom": 2.9236,
            "nearest_polypeptide_label_asym_id": "B",
            "occupancy_max": 0.84,
            "occupancy_min": 0.84,
            "pdb_id": "7HH3",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.36, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.1218, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8184, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.288, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7382, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5212, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.4652, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9236, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.9195, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.9606, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Co-Crystals/7HH3/original.cif",
            "source_coordinate_sha256": "7ffb4732b6b4b645ba00c198aab7bdaf9256298ac5cff11dde038751a0fd091e",
            "unique_heavy_atom_names": 10
          },
          "ligand_instance_id": "PDB:7HH3:LIG:J:A1A3X:103:.",
          "ligand_label_asym_id": "J",
          "minimum_Pfam_distance_angstrom": 2.9236,
          "minimum_chain_distance_angstrom": 2.9236,
          "minimum_core_distance_angstrom": 2.9236,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "7HH3",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "B",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally deposited fragment",
          "role_category": "functional",
          "site_id": "PDB:7HH3:LIG:J:A1A3X:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "source_coordinate_sha256": "7ffb4732b6b4b645ba00c198aab7bdaf9256298ac5cff11dde038751a0fd091e"
        }
      ],
      "context_assay_count": 0,
      "context_measured_count": 0,
      "context_bound_count": 1,
      "context_pdb_count": 1,
      "context_negative_count": 0,
      "context_is_probe": false,
      "context_bioactivity_only": false,
      "context_kind": "PWWP-proximal structure",
      "science": {
        "studied_compound": false,
        "measured_count": 0,
        "structural_research_ligand": true,
        "research_pdb_count": 1,
        "other_component": false,
        "component_site_count": 0,
        "verification_queue": true,
        "positive_direct_binder": false,
        "reported_probe": false,
        "reported_control": false,
        "cellular_activity": false,
        "protein_degradation": false,
        "bioactivity_only": false,
        "research_site_count": 2,
        "unknown_site_count": 0,
        "annotation_roles": [
          "structural",
          "unresolved"
        ]
      },
      "science_label": "Deposited research ligand · no curated assay",
      "science_profile": {
        "annotation_roles": [
          "structural",
          "unresolved"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
        "compound_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "2-[(2S)-2-methylpiperidin-1-yl]ethan-1-amine",
        "other_pdb_component": false,
        "other_site_count": 0,
        "positive_direct_binder": false,
        "primary_view": "structural",
        "protein_degradation": false,
        "reported_control": false,
        "reported_probe": false,
        "rule": "Independent source observations + per-site coordinate role, not universal pharmacology",
        "source_observation_ids": [],
        "source_site_ids": [
          "PDB:7HH3:LIG:J:A1A3X:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:7HH3:LIG:J:A1A3X:103:.:SITE:UP:Q7Z4V5:PWWP1:B"
        ],
        "structural_research_ligand": true,
        "structural_research_site_count": 2,
        "studied_compound": false,
        "total_observation_count": 0,
        "uncertain_site_count": 0,
        "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.",
        "verification_queue": true,
        "verification_status": "source_scoped_mixed"
      },
      "science_site_roles": {
        "PDB:7HH3:LIG:J:A1A3X:103:.:SITE:UP:Q7Z4V5:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A3X",
          "chemical_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
          "compound_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "7ffb4732b6b4b645ba00c198aab7bdaf9256298ac5cff11dde038751a0fd091e",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HH3:LIG:J:A1A3X:103:.",
          "observed_other_component": false,
          "pdb_id": "7HH3",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HH3:LIG:J:A1A3X:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HH3",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:7HH3:LIG:J:A1A3X:103:.:SITE:UP:Q7Z4V5:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A3X",
          "chemical_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
          "compound_id": "INCHIKEY:DBSDZVMWEMKFCH-QMMMGPOBSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "7ffb4732b6b4b645ba00c198aab7bdaf9256298ac5cff11dde038751a0fd091e",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HH3:LIG:J:A1A3X:103:.",
          "observed_other_component": false,
          "pdb_id": "7HH3",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HH3:LIG:J:A1A3X:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HH3",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        }
      },
      "science_assay_roles": {},
      "example": null,
      "matched_observations": [],
      "matched_assay_count": 0
    },
    {
      "aliases": [
        "[(3S)-1-(propan-2-yl)piperidin-3-yl]methanol"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "7HGV"
      ],
      "bound_structure_count": 1,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "computed_inchikey": "LZXLHLSTUPFULX-SECBINFHSA-N",
        "status": "source_smiles_inchikey_disagreement_no_depiction"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:Q7Z4V5:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "HDGFL2"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": true,
      "identity": {
        "aliases": [
          "[(3S)-1-(propan-2-yl)piperidin-3-yl]methanol"
        ],
        "ccd_ids": [
          "A1A33"
        ],
        "ccd_names": "[\"[(3S)-1-(propan-2-yl)piperidin-3-yl]methanol\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
        "connectivity_block": "LZXLHLSTUPFULX",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"A1A33\": 0}",
        "formulae": "[\"C9 H19 N O\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "LZXLHLSTUPFULX-UHFFFAOYSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "CC(C)N1CCC[C@H](C1)CO",
        "primary_name": "[(3S)-1-(propan-2-yl)piperidin-3-yl]methanol",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"A1A33\": \"CC(C)N1CCC[C@H](C1)CO\"}",
        "source_metadata_sha256": "{\"A1A33\": \"04fce4aaaa056e541ba471a86a074d9573cb7fd93beabdff1fa7ac8e8900a501\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/A1A33"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "[(3S)-1-(propan-2-yl)piperidin-3-yl]methanol",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:Q7Z4V5"
      ],
      "relationships": [],
      "relevant": true,
      "search_text": "[(3s)-1-(propan-2-yl)piperidin-3-yl]methanol inchikey:lzxlhlstupfulx-uhfffaoysa-n [(3s)-1-(propan-2-yl)piperidin-3-yl]methanol hdgfl2 up:q7z4v5:pwwp1 7hgv {\"aliases\":[\"[(3s)-1-(propan-2-yl)piperidin-3-yl]methanol\"],\"ccd_ids\":[\"a1a33\"],\"ccd_names\":\"[\\\"[(3s)-1-(propan-2-yl)piperidin-3-yl]methanol\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:lzxlhlstupfulx-uhfffaoysa-n\",\"connectivity_block\":\"lzxlhlstupfulx\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"a1a33\\\": 0}\",\"formulae\":\"[\\\"c9 h19 n o\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"lzxlhlstupfulx-uhfffaoysa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"cc(c)n1ccc[c@h](c1)co\",\"primary_name\":\"[(3s)-1-(propan-2-yl)piperidin-3-yl]methanol\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"a1a33\\\": \\\"cc(c)n1ccc[c@h](c1)co\\\"}\",\"source_metadata_sha256\":\"{\\\"a1a33\\\": \\\"04fce4aaaa056e541ba471a86a074d9573cb7fd93beabdff1fa7ac8e8900a501\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/a1a33\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/A1A33"
      ],
      "verification_pending": true,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8195, \"uniprot_position\": 15}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1047, \"uniprot_position\": 18}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5495, \"uniprot_position\": 21}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6692, \"uniprot_position\": 44}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3707, \"uniprot_position\": 47}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.844, \"uniprot_position\": 49}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1474, \"uniprot_position\": 50}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0623, \"uniprot_position\": 51}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1A33",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8195, \"uniprot_position\": 15}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1047, \"uniprot_position\": 18}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5495, \"uniprot_position\": 21}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6692, \"uniprot_position\": 44}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3707, \"uniprot_position\": 47}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.844, \"uniprot_position\": 49}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1474, \"uniprot_position\": 50}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0623, \"uniprot_position\": 51}]",
          "chain_id": "PDB:7HGV:CHAIN:A:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
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          "cutoff_angstrom": 5.0,
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          "protein_id": "UP:Q7Z4V5",
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          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
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        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5759, \"uniprot_position\": 15}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.1999, \"uniprot_position\": 18}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5304, \"uniprot_position\": 21}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.7383, \"uniprot_position\": 44}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6932, \"uniprot_position\": 47}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.9674, \"uniprot_position\": 49}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5078, \"uniprot_position\": 50}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5336, \"uniprot_position\": 51}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1A33",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5759, \"uniprot_position\": 15}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.1999, \"uniprot_position\": 18}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5304, \"uniprot_position\": 21}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.7383, \"uniprot_position\": 44}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6932, \"uniprot_position\": 47}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.9674, \"uniprot_position\": 49}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5078, \"uniprot_position\": 50}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5336, \"uniprot_position\": 51}]",
          "chain_id": "PDB:7HGV:CHAIN:C:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5759, \"uniprot_position\": 15}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.1999, \"uniprot_position\": 18}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5304, \"uniprot_position\": 21}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.7383, \"uniprot_position\": 44}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6932, \"uniprot_position\": 47}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.9674, \"uniprot_position\": 49}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5078, \"uniprot_position\": 50}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5336, \"uniprot_position\": 51}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"C\"]",
            "auth_seq_id": "102",
            "ccd_id": "A1A33",
            "chemical_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"C\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 11,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "M",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:7HGV:LIG:M:A1A33:102:.",
            "nearest_polypeptide_distance_angstrom": 2.9674,
            "nearest_polypeptide_label_asym_id": "C",
            "occupancy_max": 0.64,
            "occupancy_min": 0.64,
            "pdb_id": "7HGV",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5759, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.1999, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5304, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.7383, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6932, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.9674, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5078, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.5336, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Co-Crystals/7HGV/original.cif",
            "source_coordinate_sha256": "fe1cd4a27d551a8b13bcaa79554d9465554b4cef3df247fcbe05f1598bea4c6f",
            "unique_heavy_atom_names": 11
          },
          "ligand_instance_id": "PDB:7HGV:LIG:M:A1A33:102:.",
          "ligand_label_asym_id": "M",
          "minimum_Pfam_distance_angstrom": 2.9674,
          "minimum_chain_distance_angstrom": 2.9674,
          "minimum_core_distance_angstrom": 2.9674,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "7HGV",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "C",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally deposited fragment",
          "role_category": "functional",
          "site_id": "PDB:7HGV:LIG:M:A1A33:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "source_coordinate_sha256": "fe1cd4a27d551a8b13bcaa79554d9465554b4cef3df247fcbe05f1598bea4c6f"
        }
      ],
      "context_assay_count": 0,
      "context_measured_count": 0,
      "context_bound_count": 1,
      "context_pdb_count": 1,
      "context_negative_count": 0,
      "context_is_probe": false,
      "context_bioactivity_only": false,
      "context_kind": "PWWP-proximal structure",
      "science": {
        "studied_compound": false,
        "measured_count": 0,
        "structural_research_ligand": true,
        "research_pdb_count": 1,
        "other_component": false,
        "component_site_count": 0,
        "verification_queue": true,
        "positive_direct_binder": false,
        "reported_probe": false,
        "reported_control": false,
        "cellular_activity": false,
        "protein_degradation": false,
        "bioactivity_only": false,
        "research_site_count": 4,
        "unknown_site_count": 0,
        "annotation_roles": [
          "structural",
          "unresolved"
        ]
      },
      "science_label": "Deposited research ligand · no curated assay",
      "science_profile": {
        "annotation_roles": [
          "structural",
          "unresolved"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
        "compound_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "[(3S)-1-(propan-2-yl)piperidin-3-yl]methanol",
        "other_pdb_component": false,
        "other_site_count": 0,
        "positive_direct_binder": false,
        "primary_view": "structural",
        "protein_degradation": false,
        "reported_control": false,
        "reported_probe": false,
        "rule": "Independent source observations + per-site coordinate role, not universal pharmacology",
        "source_observation_ids": [],
        "source_site_ids": [
          "PDB:7HGV:LIG:G:A1A33:104:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:7HGV:LIG:K:A1A33:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:7HGV:LIG:K:A1A33:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGV:LIG:M:A1A33:102:.:SITE:UP:Q7Z4V5:PWWP1:C"
        ],
        "structural_research_ligand": true,
        "structural_research_site_count": 4,
        "studied_compound": false,
        "total_observation_count": 0,
        "uncertain_site_count": 0,
        "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.",
        "verification_queue": true,
        "verification_status": "source_scoped_mixed"
      },
      "science_site_roles": {
        "PDB:7HGV:LIG:G:A1A33:104:.:SITE:UP:Q7Z4V5:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A33",
          "chemical_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "fe1cd4a27d551a8b13bcaa79554d9465554b4cef3df247fcbe05f1598bea4c6f",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HGV:LIG:G:A1A33:104:.",
          "observed_other_component": false,
          "pdb_id": "7HGV",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HGV:LIG:G:A1A33:104:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HGV",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:7HGV:LIG:K:A1A33:103:.:SITE:UP:Q7Z4V5:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A33",
          "chemical_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "fe1cd4a27d551a8b13bcaa79554d9465554b4cef3df247fcbe05f1598bea4c6f",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HGV:LIG:K:A1A33:103:.",
          "observed_other_component": false,
          "pdb_id": "7HGV",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HGV:LIG:K:A1A33:103:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HGV",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:7HGV:LIG:K:A1A33:103:.:SITE:UP:Q7Z4V5:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A33",
          "chemical_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "fe1cd4a27d551a8b13bcaa79554d9465554b4cef3df247fcbe05f1598bea4c6f",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HGV:LIG:K:A1A33:103:.",
          "observed_other_component": false,
          "pdb_id": "7HGV",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HGV:LIG:K:A1A33:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HGV",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:7HGV:LIG:M:A1A33:102:.:SITE:UP:Q7Z4V5:PWWP1:C": {
          "ccd_url": "https://www.rcsb.org/ligand/A1A33",
          "chemical_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:LZXLHLSTUPFULX-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "fe1cd4a27d551a8b13bcaa79554d9465554b4cef3df247fcbe05f1598bea4c6f",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:7HGV:LIG:M:A1A33:102:.",
          "observed_other_component": false,
          "pdb_id": "7HGV",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "screened_fragment_structure",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:7HGV:LIG:M:A1A33:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "source_role": "experimentally deposited fragment",
          "source_url": "https://www.rcsb.org/structure/7HGV",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        }
      },
      "science_assay_roles": {},
      "example": null,
      "matched_observations": [],
      "matched_assay_count": 0
    },
    {
      "aliases": [
        "N-TRIMETHYLLYSINE"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "2X4W",
        "2X4X",
        "2X4Y",
        "3MO8",
        "3QBY",
        "3QJ6",
        "4N4H",
        "4N4I",
        "5CIU",
        "6IIS"
      ],
      "bound_structure_count": 10,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
      "classifications": [],
      "compound_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 2,
        "calculated_HBD": 2,
        "calculated_TPSA": 63.32,
        "calculated_formula": "C9H21N2O2+",
        "calculated_logP": 0.2748,
        "calculated_molecular_weight": 189.279,
        "computed_inchikey": "MXNRLFUSFKVQSK-QMMMGPOBSA-O",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "aa657b4e2dd68a2c7900-dark.svg",
          "light": "aa657b4e2dd68a2c7900-light.svg"
        },
        "rdkit_version": "2025.09.3",
        "status": "verified_smiles_full_inchikey_match"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:P55201:PWWP1",
        "UP:Q7Z4V5:PWWP1",
        "UP:Q8R5C8:PWWP1",
        "UP:Q9UBC3:PWWP1",
        "UP:Q9Y3E1:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "BRPF1",
        "DNMT3B",
        "HDGFL2",
        "HDGFL3",
        "Zmynd11"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "N-TRIMETHYLLYSINE"
        ],
        "ccd_ids": [
          "M3L"
        ],
        "ccd_names": "[\"N-TRIMETHYLLYSINE\"]",
        "ccd_types": "[\"L-PEPTIDE LINKING\"]",
        "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
        "connectivity_block": "MXNRLFUSFKVQSK",
        "curated_source_sha256": "f0456a25e0e7b3c5f8f4d59bbb3e48be6247a7a297fee9107530aa68e41b9b88",
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"M3L\": 1}",
        "formulae": "[\"C9 H21 N2 O2\"]",
        "geometry_note": "Chemical identity of one peptide-linking residue; not the entire peptide. Ideal CCD geometry is not a bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "MXNRLFUSFKVQSK-QMMMGPOBSA-O",
        "inventory_origin": "v1_1_supplemental_polymer_monomer",
        "isomeric_smiles": "C[N+](C)(C)CCCC[C@@H](C(=O)O)N",
        "primary_name": "N-TRIMETHYLLYSINE",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"M3L\": \"C[N+](C)(C)CCCC[C@@H](C(=O)O)N\"}",
        "source_metadata_sha256": "{}",
        "source_urls": [
          "https://www.rcsb.org/ligand/M3L"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "N-TRIMETHYLLYSINE",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 10,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:P55201",
        "UP:Q7Z4V5",
        "UP:Q8R5C8",
        "UP:Q9UBC3",
        "UP:Q9Y3E1"
      ],
      "relationships": [],
      "relevant": false,
      "search_text": "n-trimethyllysine inchikey:mxnrlfusfkvqsk-qmmmgpobsa-o n-trimethyllysine brpf1 dnmt3b hdgfl2 hdgfl3 zmynd11 up:p55201:pwwp1 up:q7z4v5:pwwp1 up:q8r5c8:pwwp1 up:q9ubc3:pwwp1 up:q9y3e1:pwwp1 2x4w 2x4x 2x4y 3mo8 3qby 3qj6 4n4h 4n4i 5ciu 6iis {\"aliases\":[\"n-trimethyllysine\"],\"ccd_ids\":[\"m3l\"],\"ccd_names\":\"[\\\"n-trimethyllysine\\\"]\",\"ccd_types\":\"[\\\"l-peptide linking\\\"]\",\"chemical_id\":\"inchikey:mxnrlfusfkvqsk-qmmmgpobsa-o\",\"connectivity_block\":\"mxnrlfusfkvqsk\",\"curated_source_sha256\":\"f0456a25e0e7b3c5f8f4d59bbb3e48be6247a7a297fee9107530aa68e41b9b88\",\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"m3l\\\": 1}\",\"formulae\":\"[\\\"c9 h21 n2 o2\\\"]\",\"geometry_note\":\"chemical identity of one peptide-linking residue; not the entire peptide. ideal ccd geometry is not a bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"mxnrlfusfkvqsk-qmmmgpobsa-o\",\"inventory_origin\":\"v1_1_supplemental_polymer_monomer\",\"isomeric_smiles\":\"c[n+](c)(c)cccc[c@@h](c(=o)o)n\",\"primary_name\":\"n-trimethyllysine\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"m3l\\\": \\\"c[n+](c)(c)cccc[c@@h](c(=o)o)n\\\"}\",\"source_metadata_sha256\":\"{}\",\"source_urls\":[\"https://www.rcsb.org/ligand/m3l\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/M3L"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0128, \"uniprot_position\": 30}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.701, \"uniprot_position\": 31}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "M3L",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0128, \"uniprot_position\": 30}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.701, \"uniprot_position\": 31}]",
          "chain_id": "PDB:3QBY:CHAIN:A:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 2,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0128, \"uniprot_position\": 30}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.701, \"uniprot_position\": 31}]",
          "covalent_connection_ids": "[\"PDB:3QBY:CONN:covale1\"]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"H\"]",
            "auth_seq_id": "20",
            "ccd_id": "M3L",
            "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
            "component_context": "polymer_modified_monomer",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"H4K20me3 Histone H4 Peptide\", \"entity_id\": \"2\", \"is_PWWP_family_protein\": false, \"label_asym_id\": \"D\", \"sequence_length\": 11, \"uniprot_ids\": [\"P62805\"]}]",
            "covalent_connection_ids": "[\"PDB:3QBY:CONN:covale1\"]",
            "heavy_atom_row_count": 12,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "D",
            "label_seq_id": "6",
            "ligand_instance_id": "PDB:3QBY:LIG:D:M3L:20:6",
            "nearest_polypeptide_distance_angstrom": 1.3295,
            "nearest_polypeptide_label_asym_id": "D",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "3QBY",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0128, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.701, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4117, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4112, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5377, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8489, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5698, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.6777, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.8172, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.0364, \"uniprot_position\": null}, {\"auth_asym_id\": \"H\", \"auth_seq_id\": \"18\", \"component\": \"HIS\", \"entity_position\": 4, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.7614, \"uniprot_position\": null}, {\"auth_asym_id\": \"H\", \"auth_seq_id\": \"19\", \"component\": \"ARG\", \"entity_position\": 5, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 1.3295, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Complexes/3QBY/original.cif",
            "source_coordinate_sha256": "4f5a434d2509ed7339960ff4604249a6c018761b14e740b671f8a7013873a3b2",
            "unique_heavy_atom_names": 12
          },
          "ligand_instance_id": "PDB:3QBY:LIG:D:M3L:20:6",
          "ligand_label_asym_id": "D",
          "minimum_Pfam_distance_angstrom": 3.701,
          "minimum_chain_distance_angstrom": 3.701,
          "minimum_core_distance_angstrom": 3.701,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "3QBY",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "A",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": null,
          "role_category": null,
          "site_id": "PDB:3QBY:LIG:D:M3L:20:6:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_coordinate_sha256": "4f5a434d2509ed7339960ff4604249a6c018761b14e740b671f8a7013873a3b2"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4117, \"uniprot_position\": 15}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4112, \"uniprot_position\": 18}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5377, \"uniprot_position\": 21}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8489, \"uniprot_position\": 44}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5698, \"uniprot_position\": 47}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.6777, \"uniprot_position\": 49}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.8172, \"uniprot_position\": 50}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.0364, \"uniprot_position\": 51}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "M3L",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4117, \"uniprot_position\": 15}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4112, \"uniprot_position\": 18}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5377, \"uniprot_position\": 21}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8489, \"uniprot_position\": 44}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5698, \"uniprot_position\": 47}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.6777, \"uniprot_position\": 49}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.8172, \"uniprot_position\": 50}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.0364, \"uniprot_position\": 51}]",
          "chain_id": "PDB:3QBY:CHAIN:B:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4117, \"uniprot_position\": 15}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4112, \"uniprot_position\": 18}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5377, \"uniprot_position\": 21}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8489, \"uniprot_position\": 44}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5698, \"uniprot_position\": 47}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.6777, \"uniprot_position\": 49}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.8172, \"uniprot_position\": 50}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.0364, \"uniprot_position\": 51}]",
          "covalent_connection_ids": "[\"PDB:3QBY:CONN:covale1\"]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"H\"]",
            "auth_seq_id": "20",
            "ccd_id": "M3L",
            "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
            "component_context": "polymer_modified_monomer",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"H4K20me3 Histone H4 Peptide\", \"entity_id\": \"2\", \"is_PWWP_family_protein\": false, \"label_asym_id\": \"D\", \"sequence_length\": 11, \"uniprot_ids\": [\"P62805\"]}]",
            "covalent_connection_ids": "[\"PDB:3QBY:CONN:covale1\"]",
            "heavy_atom_row_count": 12,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "D",
            "label_seq_id": "6",
            "ligand_instance_id": "PDB:3QBY:LIG:D:M3L:20:6",
            "nearest_polypeptide_distance_angstrom": 1.3295,
            "nearest_polypeptide_label_asym_id": "D",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "3QBY",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"ASP\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0128, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"31\", \"component\": \"GLY\", \"entity_position\": 32, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.701, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4117, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4112, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5377, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8489, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5698, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.6777, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.8172, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.0364, \"uniprot_position\": null}, {\"auth_asym_id\": \"H\", \"auth_seq_id\": \"18\", \"component\": \"HIS\", \"entity_position\": 4, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.7614, \"uniprot_position\": null}, {\"auth_asym_id\": \"H\", \"auth_seq_id\": \"19\", \"component\": \"ARG\", \"entity_position\": 5, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 1.3295, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Complexes/3QBY/original.cif",
            "source_coordinate_sha256": "4f5a434d2509ed7339960ff4604249a6c018761b14e740b671f8a7013873a3b2",
            "unique_heavy_atom_names": 12
          },
          "ligand_instance_id": "PDB:3QBY:LIG:D:M3L:20:6",
          "ligand_label_asym_id": "D",
          "minimum_Pfam_distance_angstrom": 2.6777,
          "minimum_chain_distance_angstrom": 2.6777,
          "minimum_core_distance_angstrom": 2.6777,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "3QBY",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "B",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": null,
          "role_category": null,
          "site_id": "PDB:3QBY:LIG:D:M3L:20:6:SITE:UP:Q7Z4V5:PWWP1:B",
          "source_coordinate_sha256": "4f5a434d2509ed7339960ff4604249a6c018761b14e740b671f8a7013873a3b2"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.9743, \"uniprot_position\": 15}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3406, \"uniprot_position\": 18}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0434, \"uniprot_position\": 21}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7054, \"uniprot_position\": 44}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2709, \"uniprot_position\": 47}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3514, \"uniprot_position\": 49}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7399, \"uniprot_position\": 50}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.3703, \"uniprot_position\": 51}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "M3L",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.9743, \"uniprot_position\": 15}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3406, \"uniprot_position\": 18}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0434, \"uniprot_position\": 21}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7054, \"uniprot_position\": 44}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2709, \"uniprot_position\": 47}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3514, \"uniprot_position\": 49}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7399, \"uniprot_position\": 50}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.3703, \"uniprot_position\": 51}]",
          "chain_id": "PDB:3QJ6:CHAIN:A:UP:Q7Z4V5",
          "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.9743, \"uniprot_position\": 15}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3406, \"uniprot_position\": 18}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0434, \"uniprot_position\": 21}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7054, \"uniprot_position\": 44}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2709, \"uniprot_position\": 47}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3514, \"uniprot_position\": 49}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7399, \"uniprot_position\": 50}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.3703, \"uniprot_position\": 51}]",
          "covalent_connection_ids": "[\"PDB:3QJ6:CONN:covale1\", \"PDB:3QJ6:CONN:covale2\"]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"T\"]",
            "auth_seq_id": "79",
            "ccd_id": "M3L",
            "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
            "component_context": "polymer_modified_monomer",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 94, \"uniprot_ids\": [\"Q7Z4V5\"]}, {\"description\": \"H3K79me3\", \"entity_id\": \"2\", \"is_PWWP_family_protein\": false, \"label_asym_id\": \"B\", \"sequence_length\": 12, \"uniprot_ids\": [\"P68431\"]}]",
            "covalent_connection_ids": "[\"PDB:3QJ6:CONN:covale1\", \"PDB:3QJ6:CONN:covale2\"]",
            "heavy_atom_row_count": 12,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "B",
            "label_seq_id": "7",
            "ligand_instance_id": "PDB:3QJ6:LIG:B:M3L:79:7",
            "nearest_polypeptide_distance_angstrom": 1.3291,
            "nearest_polypeptide_label_asym_id": "B",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "3QJ6",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"15\", \"component\": \"MET\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.9743, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"18\", \"component\": \"TYR\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3406, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"21\", \"component\": \"TRP\", \"entity_position\": 22, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0434, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"44\", \"component\": \"PHE\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7054, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"47\", \"component\": \"THR\", \"entity_position\": 48, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2709, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"GLU\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3514, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"50\", \"component\": \"THR\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7399, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"ALA\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.3703, \"uniprot_position\": null}, {\"auth_asym_id\": \"T\", \"auth_seq_id\": \"77\", \"component\": \"ASP\", \"entity_position\": 5, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5413, \"uniprot_position\": null}, {\"auth_asym_id\": \"T\", \"auth_seq_id\": \"78\", \"component\": \"PHE\", \"entity_position\": 6, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 1.3291, \"uniprot_position\": null}, {\"auth_asym_id\": \"T\", \"auth_seq_id\": \"80\", \"component\": \"THR\", \"entity_position\": 8, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 1.3433, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL2__HUMAN__Q7Z4V5/Complexes/3QJ6/original.cif",
            "source_coordinate_sha256": "f720a2922538e7d6e95f6e4fd903d79b7bbcccce3545cf1534e124b8d88b95a9",
            "unique_heavy_atom_names": 12
          },
          "ligand_instance_id": "PDB:3QJ6:LIG:B:M3L:79:7",
          "ligand_label_asym_id": "B",
          "minimum_Pfam_distance_angstrom": 2.7399,
          "minimum_chain_distance_angstrom": 2.7399,
          "minimum_core_distance_angstrom": 2.7399,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "3QJ6",
          "protein_id": "UP:Q7Z4V5",
          "protein_label_asym_id": "A",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": null,
          "role_category": null,
          "site_id": "PDB:3QJ6:LIG:B:M3L:79:7:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_coordinate_sha256": "f720a2922538e7d6e95f6e4fd903d79b7bbcccce3545cf1534e124b8d88b95a9"
        }
      ],
      "context_assay_count": 0,
      "context_measured_count": 0,
      "context_bound_count": 2,
      "context_pdb_count": 2,
      "context_negative_count": 0,
      "context_is_probe": false,
      "context_bioactivity_only": false,
      "context_kind": "PWWP-proximal structure",
      "science": {
        "studied_compound": false,
        "measured_count": 0,
        "structural_research_ligand": false,
        "research_pdb_count": 0,
        "other_component": false,
        "component_site_count": 0,
        "verification_queue": true,
        "positive_direct_binder": false,
        "reported_probe": false,
        "reported_control": false,
        "cellular_activity": false,
        "protein_degradation": false,
        "bioactivity_only": false,
        "research_site_count": 0,
        "unknown_site_count": 3,
        "annotation_roles": [
          "unresolved"
        ]
      },
      "science_label": "Identity / evidence review pending",
      "science_profile": {
        "annotation_roles": [
          "unresolved"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
        "compound_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "N-TRIMETHYLLYSINE",
        "other_pdb_component": false,
        "other_site_count": 0,
        "positive_direct_binder": false,
        "primary_view": "unresolved",
        "protein_degradation": false,
        "reported_control": false,
        "reported_probe": false,
        "rule": "Independent source observations + per-site coordinate role, not universal pharmacology",
        "source_observation_ids": [],
        "source_site_ids": [
          "PDB:3MO8:LIG:B:M3L:7:7:SITE:UP:P55201:PWWP1:A",
          "PDB:2X4Y:LIG:B:M3L:36:15:SITE:UP:P55201:PWWP1:A",
          "PDB:2X4W:LIG:B:M3L:36:15:SITE:UP:P55201:PWWP1:A",
          "PDB:2X4X:LIG:B:M3L:36:15:SITE:UP:P55201:PWWP1:A",
          "PDB:3QJ6:LIG:B:M3L:79:7:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:6IIS:LIG:E:M3L:36:4:SITE:UP:Q9Y3E1:PWWP1:A",
          "PDB:5CIU:LIG:D:M3L:36:9:SITE:UP:Q9UBC3:PWWP1:A",
          "PDB:4N4I:LIG:B:M3L:36:18:SITE:UP:Q8R5C8:PWWP1:A",
          "PDB:4N4H:LIG:B:M3L:36:16:SITE:UP:Q8R5C8:PWWP1:A",
          "PDB:3QBY:LIG:D:M3L:20:6:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:3QBY:LIG:D:M3L:20:6:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:6IIS:LIG:F:M3L:36:4:SITE:UP:Q9Y3E1:PWWP1:B",
          "PDB:5CIU:LIG:C:M3L:36:9:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:2X4Y:LIG:D:M3L:36:15:SITE:UP:P55201:PWWP1:C",
          "PDB:2X4X:LIG:D:M3L:36:15:SITE:UP:P55201:PWWP1:C",
          "PDB:2X4X:LIG:F:M3L:36:15:SITE:UP:P55201:PWWP1:E",
          "PDB:2X4Y:LIG:F:M3L:36:15:SITE:UP:P55201:PWWP1:E",
          "PDB:2X4Y:LIG:H:M3L:36:15:SITE:UP:P55201:PWWP1:G",
          "PDB:2X4X:LIG:H:M3L:36:15:SITE:UP:P55201:PWWP1:G",
          "PDB:2X4Y:LIG:J:M3L:36:15:SITE:UP:P55201:PWWP1:I",
          "PDB:2X4Y:LIG:L:M3L:36:15:SITE:UP:P55201:PWWP1:K",
          "PDB:2X4Y:LIG:N:M3L:36:15:SITE:UP:P55201:PWWP1:M",
          "PDB:2X4Y:LIG:P:M3L:36:15:SITE:UP:P55201:PWWP1:O"
        ],
        "structural_research_ligand": false,
        "structural_research_site_count": 0,
        "studied_compound": false,
        "total_observation_count": 0,
        "uncertain_site_count": 23,
        "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.",
        "verification_queue": true,
        "verification_status": "source_scoped_mixed"
      },
      "science_site_roles": {
        "PDB:3QBY:LIG:D:M3L:20:6:SITE:UP:Q7Z4V5:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/M3L",
          "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "compound_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "4f5a434d2509ed7339960ff4604249a6c018761b14e740b671f8a7013873a3b2",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:3QBY:LIG:D:M3L:20:6",
          "observed_other_component": false,
          "pdb_id": "3QBY",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "unclassified_biological_component",
          "role_group": "context_unresolved",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:3QBY:LIG:D:M3L:20:6:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_role": null,
          "source_url": "https://www.rcsb.org/structure/3QBY",
          "structural_research_ligand": false,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:3QBY:LIG:D:M3L:20:6:SITE:UP:Q7Z4V5:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/M3L",
          "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "compound_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "4f5a434d2509ed7339960ff4604249a6c018761b14e740b671f8a7013873a3b2",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:3QBY:LIG:D:M3L:20:6",
          "observed_other_component": false,
          "pdb_id": "3QBY",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "unclassified_biological_component",
          "role_group": "context_unresolved",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:3QBY:LIG:D:M3L:20:6:SITE:UP:Q7Z4V5:PWWP1:B",
          "source_role": null,
          "source_url": "https://www.rcsb.org/structure/3QBY",
          "structural_research_ligand": false,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:3QJ6:LIG:B:M3L:79:7:SITE:UP:Q7Z4V5:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/M3L",
          "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "compound_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "f720a2922538e7d6e95f6e4fd903d79b7bbcccce3545cf1534e124b8d88b95a9",
          "domain_id": "UP:Q7Z4V5:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:3QJ6:LIG:B:M3L:79:7",
          "observed_other_component": false,
          "pdb_id": "3QJ6",
          "protein_id": "UP:Q7Z4V5",
          "role_code": "unclassified_biological_component",
          "role_group": "context_unresolved",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:3QJ6:LIG:B:M3L:79:7:SITE:UP:Q7Z4V5:PWWP1:A",
          "source_role": null,
          "source_url": "https://www.rcsb.org/structure/3QJ6",
          "structural_research_ligand": false,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        }
      },
      "science_assay_roles": {},
      "example": null,
      "matched_observations": [],
      "matched_assay_count": 0
    }
  ]
}