{
  "version": {
    "version": "phase5-1.0.0",
    "date": "2026-10-26",
    "frozen_database_sha256": "0c53107a39e222b48611302b21fda5fb4ed50b190b6b39d41423ccc5ca5958f6",
    "chemical_identities": 148,
    "profiles": 163,
    "relevant_profiles": 132,
    "preparations": 30,
    "observations": 80,
    "frozen_observations": 46,
    "new_observations": 34,
    "bioactivity_only_profiles": 21,
    "exact_PWWP_structural_profiles": 130,
    "verified_depictions": 139,
    "reconciled_duplicate_rows": 0,
    "candidate_records": 150,
    "curated_scope": "Documented targeted snapshot; not an exhaustive inventory of all literature compounds. Coordinate proximity and assay measurements are independent evidence dimensions."
  },
  "filters": {
    "q": "",
    "protein": "",
    "domain": "UP:Q9Y6K1:PWWP1",
    "bound": "",
    "pdb": "",
    "identity": "",
    "role": "",
    "method": "",
    "endpoint": "",
    "relation": "",
    "potency_min": "",
    "potency_max": "",
    "source": "",
    "year": "",
    "organism": "",
    "construct": "",
    "status": "",
    "missing": "",
    "scope": "relevant",
    "view": "assays",
    "sort": ""
  },
  "compounds": [
    {
      "aliases": [
        "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL",
        "Bis-Tris"
      ],
      "assay_count": 2,
      "associated_pdb_ids": [
        "3LLR",
        "3QKJ",
        "6KCU"
      ],
      "bound_structure_count": 3,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 6,
        "calculated_HBD": 5,
        "calculated_TPSA": 104.39,
        "calculated_formula": "C8H19NO5",
        "calculated_logP": -3.0113,
        "calculated_molecular_weight": 209.242,
        "computed_inchikey": "OWMVSZAMULFTJU-UHFFFAOYSA-N",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "3099b5e34bac175388ca-dark.svg",
          "light": "3099b5e34bac175388ca-light.svg"
        },
        "rdkit_version": "2025.09.3",
        "status": "verified_smiles_full_inchikey_match"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:Q9UBC3:PWWP1",
        "UP:Q9VAA9:PWWP1",
        "UP:Q9Y6K1:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "DNMT3A",
        "DNMT3B",
        "Jasper"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL"
        ],
        "ccd_ids": [
          "BTB"
        ],
        "ccd_names": "[\"2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
        "connectivity_block": "OWMVSZAMULFTJU",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"BTB\": 0}",
        "formulae": "[\"C8 H19 N O5\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "OWMVSZAMULFTJU-UHFFFAOYSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "C(CO)N(CCO)C(CO)(CO)CO",
        "primary_name": "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"BTB\": \"C(CO)N(CCO)C(CO)(CO)CO\"}",
        "source_metadata_sha256": "{\"BTB\": \"9ecb6143d600fff5c257f040356e052be2e915cf861053ed9c8eeb26080329c2\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/BTB"
        ]
      },
      "identity_note": "Complete deposited identity retained; no connectivity-only or name-only merge.",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "Bis-Tris",
      "negative_count": 0,
      "observation_ids": [
        "PWWP:ASSAY:0033",
        "PWWP:ASSAY:0034"
      ],
      "pdb_structure_count": 3,
      "preparation_count": 1,
      "preparation_ids": [
        "PREP:BIS-TRIS"
      ],
      "protein_ids": [
        "UP:Q9UBC3",
        "UP:Q9VAA9",
        "UP:Q9Y6K1"
      ],
      "relationships": [],
      "relevant": true,
      "search_text": "bis-tris inchikey:owmvszamulftju-uhfffaoysa-n 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol bis-tris dnmt3a dnmt3b jasper up:q9ubc3:pwwp1 up:q9vaa9:pwwp1 up:q9y6k1:pwwp1 3llr 3qkj 6kcu {\"aliases\":[\"2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol\"],\"ccd_ids\":[\"btb\"],\"ccd_names\":\"[\\\"2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:owmvszamulftju-uhfffaoysa-n\",\"connectivity_block\":\"owmvszamulftju\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"btb\\\": 0}\",\"formulae\":\"[\\\"c8 h19 n o5\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"owmvszamulftju-uhfffaoysa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c(co)n(cco)c(co)(co)co\",\"primary_name\":\"2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"btb\\\": \\\"c(co)n(cco)c(co)(co)co\\\"}\",\"source_metadata_sha256\":\"{\\\"btb\\\": \\\"9ecb6143d600fff5c257f040356e052be2e915cf861053ed9c8eeb26080329c2\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/btb\"]} pmid:21720545 2011 https://pmc.ncbi.nlm.nih.gov/articles/pmc3119473/ pmid:21720545 2011 https://pmc.ncbi.nlm.nih.gov/articles/pmc3119473/",
      "source_urls": [
        "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/",
        "https://www.rcsb.org/ligand/BTB"
      ],
      "verification_pending": false,
      "context_observations": [
        {
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          "abstract_reported_endpoint": null,
          "abstract_reported_method": null,
          "abstract_reported_units": null,
          "abstract_reported_value": null,
          "assay_construct_end": null,
          "assay_construct_start": null,
          "assay_record_id": "PWWP:ASSAY:0033",
          "assay_type": "No pharmacological activity assigned",
          "assay_value_transferred_to_modeled_stereoisomers": 0,
          "audit_decision": "resolve_missing_CCD_to_BTB; retain_buffer_role",
          "baseline_assay_record": 1,
          "buffer": "Crystallization reservoir contains 0.1 M Bis-Tris; not an affinity assay",
          "ccd_id": "BTB",
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          "chemical_identity_status": "exact_single_CCD_identity",
          "component_context": null,
          "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "compound_name": "Bis-Tris",
          "conditions": "{}",
          "crystallographic_component_ids": null,
          "curation_version": "frozen-v1.2",
          "domain": "PWWP",
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "endpoint": "Qualitative / association",
          "endpoint_label_status": null,
          "evidence_class": "structural_occupancy_association",
          "evidence_location": "Results: Trimethylated lysine histone recognition; crystallization methods",
          "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/",
          "gene": "DNMT3A",
          "interpretation": "Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.",
          "is_measured": false,
          "is_negative": false,
          "method": "No pharmacological activity assigned",
          "molecular_entity_type": "buffer_additive",
          "normalized_exact_uM": null,
          "numeric_transcription_status": "not_a_quantitative_affinity_record",
          "numeric_value_inferred_from_structure": 0,
          "organism": "Homo sapiens",
          "pH": 6.0,
          "pdb_id": "3LLR",
          "preparation_id": "PREP:BIS-TRIS",
          "protein_id": "UP:Q9Y6K1",
          "publication_year": 2011,
          "qualitative_result": null,
          "reference_id": "PMID:21720545",
          "remaining_uncertainty": "Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.",
          "replicates": null,
          "role": "crystallization_buffer",
          "source_component_url": null,
          "source_database": "Primary literature (frozen Atlas)",
          "source_id": "S07",
          "source_measurement_key": "080bdd2d08d2a3139edecd95b97814231283f631bb78d970c1d34ec9c21cd72c",
          "source_original": {
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            "assay_record_id": "PWWP:ASSAY:0033",
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            "assay_value_transferred_to_modeled_stereoisomers": 0,
            "audit_decision": "resolve_missing_CCD_to_BTB; retain_buffer_role",
            "baseline_assay_record": 1,
            "buffer": "Crystallization reservoir contains 0.1 M Bis-Tris; not an affinity assay",
            "ccd_id": "BTB",
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            "chemical_identity_status": "exact_single_CCD_identity",
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            "compound_name": "Bis-Tris",
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            "crystallographic_component_ids": null,
            "domain": "PWWP",
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            "endpoint_label_status": null,
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            "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/",
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            "interpretation": "Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.",
            "molecular_entity_type": "buffer_additive",
            "numeric_transcription_status": "not_a_quantitative_affinity_record",
            "numeric_value_inferred_from_structure": 0,
            "pH": 6.0,
            "pdb_id": "3LLR",
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            "qualitative_result": null,
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            "source_id": "S07",
            "source_reported_uncertainty": null,
            "source_reported_units": null,
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            "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected",
            "temperature_C": null,
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          "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected",
          "target_scope": "domain_specific",
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          "verification_level": "primary_full_text_sections_verified"
        }
      ],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"24\", \"component\": \"GLY\", \"entity_position\": 25, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.9515, \"uniprot_position\": 298}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"26\", \"component\": \"LEU\", \"entity_position\": 27, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7099, \"uniprot_position\": 300}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"29\", \"component\": \"PHE\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2251, \"uniprot_position\": 303}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"30\", \"component\": \"SER\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0636, \"uniprot_position\": 304}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"32\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6182, \"uniprot_position\": 306}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"56\", \"component\": \"TRP\", \"entity_position\": 57, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5193, \"uniprot_position\": 330}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"57\", \"component\": \"PHE\", \"entity_position\": 58, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8475, \"uniprot_position\": 331}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"59\", \"component\": \"ASP\", \"entity_position\": 60, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6798, \"uniprot_position\": 333}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"61\", \"component\": \"LYS\", \"entity_position\": 62, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6574, \"uniprot_position\": 335}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"63\", \"component\": \"SER\", \"entity_position\": 64, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.6262, \"uniprot_position\": 337}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"90\", \"component\": \"MET\", \"entity_position\": 91, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.634, \"uniprot_position\": 364}]",
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          "chain_id": "PDB:3LLR:CHAIN:A:UP:Q9Y6K1",
          "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
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          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "DNMT3A",
          "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": "154",
            "ccd_id": "BTB",
            "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"DNA (cytosine-5)-methyltransferase 3A\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 154, \"uniprot_ids\": [\"Q9Y6K1\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 14,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "F",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:3LLR:LIG:F:BTB:154:.",
            "nearest_polypeptide_distance_angstrom": 2.6798,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 1.0,
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        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"E\", \"auth_seq_id\": \"24\", \"component\": \"GLY\", \"entity_position\": 25, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.8967, \"uniprot_position\": 298}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"26\", \"component\": \"LEU\", \"entity_position\": 27, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.3983, \"uniprot_position\": 300}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"29\", \"component\": \"PHE\", \"entity_position\": 30, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.4728, \"uniprot_position\": 303}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"30\", \"component\": \"SER\", \"entity_position\": 31, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.3843, \"uniprot_position\": 304}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"32\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.6505, \"uniprot_position\": 306}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"56\", \"component\": \"TRP\", \"entity_position\": 57, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.4371, \"uniprot_position\": 330}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"57\", \"component\": \"PHE\", \"entity_position\": 58, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.6423, \"uniprot_position\": 331}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"59\", \"component\": \"ASP\", \"entity_position\": 60, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 2.6371, \"uniprot_position\": 333}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"61\", \"component\": \"LYS\", \"entity_position\": 62, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.7017, \"uniprot_position\": 335}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"63\", \"component\": \"SER\", \"entity_position\": 64, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.3244, \"uniprot_position\": 337}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"90\", \"component\": \"MET\", \"entity_position\": 91, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.6496, \"uniprot_position\": 364}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "BTB",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"E\", \"auth_seq_id\": \"24\", \"component\": \"GLY\", \"entity_position\": 25, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.8967, \"uniprot_position\": 298}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"26\", \"component\": \"LEU\", \"entity_position\": 27, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.3983, \"uniprot_position\": 300}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"29\", \"component\": \"PHE\", \"entity_position\": 30, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.4728, \"uniprot_position\": 303}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"30\", \"component\": \"SER\", \"entity_position\": 31, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.3843, \"uniprot_position\": 304}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"32\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.6505, \"uniprot_position\": 306}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"56\", \"component\": \"TRP\", \"entity_position\": 57, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.4371, \"uniprot_position\": 330}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"57\", \"component\": \"PHE\", \"entity_position\": 58, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.6423, \"uniprot_position\": 331}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"59\", \"component\": \"ASP\", \"entity_position\": 60, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 2.6371, \"uniprot_position\": 333}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"61\", \"component\": \"LYS\", \"entity_position\": 62, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.7017, \"uniprot_position\": 335}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"63\", \"component\": \"SER\", \"entity_position\": 64, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.3244, \"uniprot_position\": 337}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"90\", \"component\": \"MET\", \"entity_position\": 91, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.6496, \"uniprot_position\": 364}]",
          "chain_id": "PDB:3LLR:CHAIN:E:UP:Q9Y6K1",
          "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"E\", \"auth_seq_id\": \"24\", \"component\": \"GLY\", \"entity_position\": 25, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.8967, \"uniprot_position\": 298}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"26\", \"component\": \"LEU\", \"entity_position\": 27, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.3983, \"uniprot_position\": 300}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"29\", \"component\": \"PHE\", \"entity_position\": 30, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.4728, \"uniprot_position\": 303}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"30\", \"component\": \"SER\", \"entity_position\": 31, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.3843, \"uniprot_position\": 304}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"32\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.6505, \"uniprot_position\": 306}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"56\", \"component\": \"TRP\", \"entity_position\": 57, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.4371, \"uniprot_position\": 330}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"57\", \"component\": \"PHE\", \"entity_position\": 58, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.6423, \"uniprot_position\": 331}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"59\", \"component\": \"ASP\", \"entity_position\": 60, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 2.6371, \"uniprot_position\": 333}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"61\", \"component\": \"LYS\", \"entity_position\": 62, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.7017, \"uniprot_position\": 335}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"63\", \"component\": \"SER\", \"entity_position\": 64, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.3244, \"uniprot_position\": 337}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "DNMT3A",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"E\"]",
            "auth_seq_id": "154",
            "ccd_id": "BTB",
            "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"DNA (cytosine-5)-methyltransferase 3A\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"E\", \"sequence_length\": 154, \"uniprot_ids\": [\"Q9Y6K1\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 14,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "K",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:3LLR:LIG:K:BTB:154:.",
            "nearest_polypeptide_distance_angstrom": 2.6371,
            "nearest_polypeptide_label_asym_id": "E",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "3LLR",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"E\", \"auth_seq_id\": \"24\", \"component\": \"GLY\", \"entity_position\": 25, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.8967, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"26\", \"component\": \"LEU\", \"entity_position\": 27, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.3983, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"29\", \"component\": \"PHE\", \"entity_position\": 30, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.4728, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"30\", \"component\": \"SER\", \"entity_position\": 31, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.3843, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"32\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.6505, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"56\", \"component\": \"TRP\", \"entity_position\": 57, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.4371, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"57\", \"component\": \"PHE\", \"entity_position\": 58, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.6423, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"59\", \"component\": \"ASP\", \"entity_position\": 60, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 2.6371, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"61\", \"component\": \"LYS\", \"entity_position\": 62, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.7017, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"63\", \"component\": \"SER\", \"entity_position\": 64, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 4.3244, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"90\", \"component\": \"MET\", \"entity_position\": 91, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.6496, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/DNMT3A__HUMAN__Q9Y6K1/APO/3LLR/original.cif",
            "source_coordinate_sha256": "a8254ced10f69b3b39f750fa8cd9287339657ffd15b2b87702acc775b16fc7ed",
            "unique_heavy_atom_names": 14
          },
          "ligand_instance_id": "PDB:3LLR:LIG:K:BTB:154:.",
          "ligand_label_asym_id": "K",
          "minimum_Pfam_distance_angstrom": 2.6371,
          "minimum_chain_distance_angstrom": 2.6371,
          "minimum_core_distance_angstrom": 2.6371,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "3LLR",
          "protein_id": "UP:Q9Y6K1",
          "protein_label_asym_id": "E",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "buffer/additive",
          "role_category": "incidental",
          "site_id": "PDB:3LLR:LIG:K:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:E",
          "source_coordinate_sha256": "a8254ced10f69b3b39f750fa8cd9287339657ffd15b2b87702acc775b16fc7ed"
        }
      ],
      "context_assay_count": 1,
      "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": false,
        "research_pdb_count": 0,
        "other_component": true,
        "component_site_count": 6,
        "verification_queue": false,
        "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": [
          "components"
        ]
      },
      "science_label": "Other PDB component · not a studied ligand",
      "science_profile": {
        "annotation_roles": [
          "components"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
        "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "Bis-Tris",
        "other_pdb_component": true,
        "other_site_count": 11,
        "positive_direct_binder": false,
        "primary_view": "components",
        "protein_degradation": false,
        "reported_control": false,
        "reported_probe": false,
        "rule": "Independent source observations + per-site coordinate role, not universal pharmacology",
        "source_observation_ids": [
          "PWWP:ASSAY:0033",
          "PWWP:ASSAY:0034"
        ],
        "source_site_ids": [
          "PDB:3LLR:LIG:I:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:E",
          "PDB:6KCU:LIG:B:BTB:800:.:SITE:UP:Q9VAA9:PWWP1:A",
          "PDB:3QKJ:LIG:E:BTB:356:.:SITE:UP:Q9UBC3:PWWP1:A",
          "PDB:3LLR:LIG:F:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:A",
          "PDB:3QKJ:LIG:H:BTB:356:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:3LLR:LIG:G:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:B",
          "PDB:3QKJ:LIG:K:BTB:356:.:SITE:UP:Q9UBC3:PWWP1:C",
          "PDB:3LLR:LIG:I:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:C",
          "PDB:3QKJ:LIG:L:BTB:356:.:SITE:UP:Q9UBC3:PWWP1:D",
          "PDB:3LLR:LIG:J:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:D",
          "PDB:3LLR:LIG:K:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:E"
        ],
        "structural_research_ligand": false,
        "structural_research_site_count": 0,
        "studied_compound": false,
        "total_observation_count": 2,
        "uncertain_site_count": 0,
        "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.",
        "verification_queue": false,
        "verification_status": "source_scoped_mixed"
      },
      "science_site_roles": {
        "PDB:3LLR:LIG:F:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/BTB",
          "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "a8254ced10f69b3b39f750fa8cd9287339657ffd15b2b87702acc775b16fc7ed",
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:3LLR:LIG:F:BTB:154:.",
          "observed_other_component": true,
          "pdb_id": "3LLR",
          "protein_id": "UP:Q9Y6K1",
          "role_code": "buffer_component",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:3LLR:LIG:F:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:A",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/3LLR",
          "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:3LLR:LIG:G:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/BTB",
          "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "a8254ced10f69b3b39f750fa8cd9287339657ffd15b2b87702acc775b16fc7ed",
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:3LLR:LIG:G:BTB:154:.",
          "observed_other_component": true,
          "pdb_id": "3LLR",
          "protein_id": "UP:Q9Y6K1",
          "role_code": "buffer_component",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:3LLR:LIG:G:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:B",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/3LLR",
          "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:3LLR:LIG:I:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:C": {
          "ccd_url": "https://www.rcsb.org/ligand/BTB",
          "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "a8254ced10f69b3b39f750fa8cd9287339657ffd15b2b87702acc775b16fc7ed",
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:3LLR:LIG:I:BTB:154:.",
          "observed_other_component": true,
          "pdb_id": "3LLR",
          "protein_id": "UP:Q9Y6K1",
          "role_code": "buffer_component",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:3LLR:LIG:I:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:C",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/3LLR",
          "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:3LLR:LIG:I:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:E": {
          "ccd_url": "https://www.rcsb.org/ligand/BTB",
          "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "contact_class": "isolated_construct_contact_outside_annotations",
          "coordinate_sha256": "a8254ced10f69b3b39f750fa8cd9287339657ffd15b2b87702acc775b16fc7ed",
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "exact_pwwp_contact": false,
          "ligand_instance_id": "PDB:3LLR:LIG:I:BTB:154:.",
          "observed_other_component": true,
          "pdb_id": "3LLR",
          "protein_id": "UP:Q9Y6K1",
          "role_code": "buffer_component",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:3LLR:LIG:I:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:E",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/3LLR",
          "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:3LLR:LIG:J:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:D": {
          "ccd_url": "https://www.rcsb.org/ligand/BTB",
          "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "a8254ced10f69b3b39f750fa8cd9287339657ffd15b2b87702acc775b16fc7ed",
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:3LLR:LIG:J:BTB:154:.",
          "observed_other_component": true,
          "pdb_id": "3LLR",
          "protein_id": "UP:Q9Y6K1",
          "role_code": "buffer_component",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:3LLR:LIG:J:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:D",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/3LLR",
          "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:3LLR:LIG:K:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:E": {
          "ccd_url": "https://www.rcsb.org/ligand/BTB",
          "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "a8254ced10f69b3b39f750fa8cd9287339657ffd15b2b87702acc775b16fc7ed",
          "domain_id": "UP:Q9Y6K1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:3LLR:LIG:K:BTB:154:.",
          "observed_other_component": true,
          "pdb_id": "3LLR",
          "protein_id": "UP:Q9Y6K1",
          "role_code": "buffer_component",
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          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
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          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/3LLR",
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          "numeric_transcription_status": "not_a_quantitative_affinity_record",
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            "domain": "PWWP",
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            "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected",
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          "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected",
          "target_scope": "domain_specific",
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      "matched_assay_count": 1
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  ]
}