{
  "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": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
    "protein": "",
    "domain": "",
    "bound": "",
    "pdb": "",
    "identity": "",
    "role": "",
    "method": "",
    "endpoint": "",
    "relation": "",
    "potency_min": "",
    "potency_max": "",
    "source": "",
    "year": "",
    "organism": "",
    "construct": "",
    "status": "",
    "missing": "",
    "scope": "all_components",
    "view": "gallery",
    "sort": ""
  },
  "compounds": [
    {
      "aliases": [
        "2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "6IIQ"
      ],
      "bound_structure_count": 1,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
      "classifications": [],
      "compound_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 3,
        "calculated_HBD": 4,
        "calculated_TPSA": 88.33,
        "calculated_formula": "C4H12NO3+",
        "calculated_logP": -3.056,
        "calculated_molecular_weight": 122.144,
        "computed_inchikey": "LENZDBCJOHFCAS-UHFFFAOYSA-O",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "23bd0a226e57d3effd56-dark.svg",
          "light": "23bd0a226e57d3effd56-light.svg"
        },
        "rdkit_version": "2025.09.3",
        "status": "verified_smiles_full_inchikey_match"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:Q9Y3E1:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "HDGFL3"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL"
        ],
        "ccd_ids": [
          "TRS"
        ],
        "ccd_names": "[\"2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
        "connectivity_block": "LENZDBCJOHFCAS",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"TRS\": 1}",
        "formulae": "[\"C4 H12 N O3\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "LENZDBCJOHFCAS-UHFFFAOYSA-O",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "C(C(CO)(CO)[NH3+])O",
        "primary_name": "2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"TRS\": \"C(C(CO)(CO)[NH3+])O\"}",
        "source_metadata_sha256": "{\"TRS\": \"327ddc255cff340ae4170bb33e506c7589d5b909c85c917fe7446fb94cb82c02\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/TRS"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:Q9Y3E1"
      ],
      "relationships": [],
      "relevant": false,
      "search_text": "2-amino-2-hydroxymethyl-propane-1,3-diol inchikey:lenzdbcjohfcas-uhfffaoysa-o 2-amino-2-hydroxymethyl-propane-1,3-diol hdgfl3 up:q9y3e1:pwwp1 6iiq {\"aliases\":[\"2-amino-2-hydroxymethyl-propane-1,3-diol\"],\"ccd_ids\":[\"trs\"],\"ccd_names\":\"[\\\"2-amino-2-hydroxymethyl-propane-1,3-diol\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:lenzdbcjohfcas-uhfffaoysa-o\",\"connectivity_block\":\"lenzdbcjohfcas\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"trs\\\": 1}\",\"formulae\":\"[\\\"c4 h12 n o3\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"lenzdbcjohfcas-uhfffaoysa-o\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c(c(co)(co)[nh3+])o\",\"primary_name\":\"2-amino-2-hydroxymethyl-propane-1,3-diol\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"trs\\\": \\\"c(c(co)(co)[nh3+])o\\\"}\",\"source_metadata_sha256\":\"{\\\"trs\\\": \\\"327ddc255cff340ae4170bb33e506c7589d5b909c85c917fe7446fb94cb82c02\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/trs\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/TRS"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"59\", \"component\": \"PRO\", \"entity_position\": 60, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6851, \"uniprot_position\": 59}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"60\", \"component\": \"LYS\", \"entity_position\": 61, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5882, \"uniprot_position\": 60}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "TRS",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"4\", \"component\": \"PRO\", \"entity_position\": 5, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.94, \"uniprot_position\": 4}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"5\", \"component\": \"ARG\", \"entity_position\": 6, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6883, \"uniprot_position\": 5}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"6\", \"component\": \"PRO\", \"entity_position\": 7, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.781, \"uniprot_position\": 6}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"7\", \"component\": \"ARG\", \"entity_position\": 8, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7275, \"uniprot_position\": 7}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"59\", \"component\": \"PRO\", \"entity_position\": 60, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6851, \"uniprot_position\": 59}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"60\", \"component\": \"LYS\", \"entity_position\": 61, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5882, \"uniprot_position\": 60}]",
          "chain_id": "PDB:6IIQ:CHAIN:A:UP:Q9Y3E1",
          "chemical_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"59\", \"component\": \"PRO\", \"entity_position\": 60, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6851, \"uniprot_position\": 59}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"60\", \"component\": \"LYS\", \"entity_position\": 61, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5882, \"uniprot_position\": 60}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL3",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
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            "auth_asym_ids": "[\"A\"]",
            "auth_seq_id": "102",
            "ccd_id": "TRS",
            "chemical_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 3\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 100, \"uniprot_ids\": [\"Q9Y3E1\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 8,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "I",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:6IIQ:LIG:I:TRS:102:.",
            "nearest_polypeptide_distance_angstrom": 2.6883,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "6IIQ",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"4\", \"component\": \"PRO\", \"entity_position\": 5, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.94, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"5\", \"component\": \"ARG\", \"entity_position\": 6, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6883, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"6\", \"component\": \"PRO\", \"entity_position\": 7, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.781, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"7\", \"component\": \"ARG\", \"entity_position\": 8, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7275, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"59\", \"component\": \"PRO\", \"entity_position\": 60, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6851, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"60\", \"component\": \"LYS\", \"entity_position\": 61, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5882, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL3__HUMAN__Q9Y3E1/Complexes/6IIQ/original.cif",
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          "minimum_Pfam_distance_angstrom": 3.5882,
          "minimum_chain_distance_angstrom": 2.6883,
          "minimum_core_distance_angstrom": 3.5882,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "6IIQ",
          "protein_id": "UP:Q9Y3E1",
          "protein_label_asym_id": "A",
          "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:6IIQ:LIG:I:TRS:102:.:SITE:UP:Q9Y3E1:PWWP1:A",
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          "biochemical_activity_inferred": 0,
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          "chain_id": "PDB:6IIQ:CHAIN:B:UP:Q9Y3E1",
          "chemical_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
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          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "HDGFL3",
          "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": "102",
            "ccd_id": "TRS",
            "chemical_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 3\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 100, \"uniprot_ids\": [\"Q9Y3E1\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 8,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "K",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:6IIQ:LIG:K:TRS:102:.",
            "nearest_polypeptide_distance_angstrom": 2.6196,
            "nearest_polypeptide_label_asym_id": "B",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "6IIQ",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"4\", \"component\": \"PRO\", \"entity_position\": 5, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.5989, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"5\", \"component\": \"ARG\", \"entity_position\": 6, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.6196, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"6\", \"component\": \"PRO\", \"entity_position\": 7, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.2874, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"7\", \"component\": \"ARG\", \"entity_position\": 8, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.086, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"59\", \"component\": \"PRO\", \"entity_position\": 60, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.936, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"60\", \"component\": \"LYS\", \"entity_position\": 61, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5897, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
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            "source_coordinate_file": "Structures/HDGFL3__HUMAN__Q9Y3E1/Complexes/6IIQ/original.cif",
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          "ligand_instance_id": "PDB:6IIQ:LIG:K:TRS:102:.",
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          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "6IIQ",
          "protein_id": "UP:Q9Y3E1",
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          "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:6IIQ:LIG:K:TRS:102:.:SITE:UP:Q9Y3E1:PWWP1:B",
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        {
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          "biochemical_activity_inferred": 0,
          "ccd_id": "TRS",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"5\", \"component\": \"ARG\", \"entity_position\": 6, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.8572, \"uniprot_position\": 5}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"6\", \"component\": \"PRO\", \"entity_position\": 7, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4835, \"uniprot_position\": 6}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"7\", \"component\": \"ARG\", \"entity_position\": 8, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.644, \"uniprot_position\": 7}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"59\", \"component\": \"PRO\", \"entity_position\": 60, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.31, \"uniprot_position\": 59}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"60\", \"component\": \"LYS\", \"entity_position\": 61, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8832, \"uniprot_position\": 60}]",
          "chain_id": "PDB:6IIQ:CHAIN:C:UP:Q9Y3E1",
          "chemical_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
          "contact_class": "native_annotation_core_contact",
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          "core_contacts_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"59\", \"component\": \"PRO\", \"entity_position\": 60, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.31, \"uniprot_position\": 59}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"60\", \"component\": \"LYS\", \"entity_position\": 61, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8832, \"uniprot_position\": 60}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
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          "instance": {
            "alternate_locations": "[]",
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            "ccd_id": "TRS",
            "chemical_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor-related protein 3\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"C\", \"sequence_length\": 100, \"uniprot_ids\": [\"Q9Y3E1\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 8,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "M",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:6IIQ:LIG:M:TRS:102:.",
            "nearest_polypeptide_distance_angstrom": 2.644,
            "nearest_polypeptide_label_asym_id": "C",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "6IIQ",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"5\", \"component\": \"ARG\", \"entity_position\": 6, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.8572, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"6\", \"component\": \"PRO\", \"entity_position\": 7, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4835, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"7\", \"component\": \"ARG\", \"entity_position\": 8, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.644, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"59\", \"component\": \"PRO\", \"entity_position\": 60, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.31, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"60\", \"component\": \"LYS\", \"entity_position\": 61, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8832, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL3__HUMAN__Q9Y3E1/Complexes/6IIQ/original.cif",
            "source_coordinate_sha256": "eb0a6ebdd81c2989484b2307da3a4577e656a20edfafcc60f681a5ac34684b29",
            "unique_heavy_atom_names": 8
          },
          "ligand_instance_id": "PDB:6IIQ:LIG:M:TRS:102:.",
          "ligand_label_asym_id": "M",
          "minimum_Pfam_distance_angstrom": 3.31,
          "minimum_chain_distance_angstrom": 2.644,
          "minimum_core_distance_angstrom": 3.31,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "6IIQ",
          "protein_id": "UP:Q9Y3E1",
          "protein_label_asym_id": "C",
          "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:6IIQ:LIG:M:TRS:102:.:SITE:UP:Q9Y3E1:PWWP1:C",
          "source_coordinate_sha256": "eb0a6ebdd81c2989484b2307da3a4577e656a20edfafcc60f681a5ac34684b29"
        }
      ],
      "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": false,
        "research_pdb_count": 0,
        "other_component": true,
        "component_site_count": 3,
        "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:LENZDBCJOHFCAS-UHFFFAOYSA-O",
        "compound_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL",
        "other_pdb_component": true,
        "other_site_count": 3,
        "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": [],
        "source_site_ids": [
          "PDB:6IIQ:LIG:I:TRS:102:.:SITE:UP:Q9Y3E1:PWWP1:A",
          "PDB:6IIQ:LIG:K:TRS:102:.:SITE:UP:Q9Y3E1:PWWP1:B",
          "PDB:6IIQ:LIG:M:TRS:102:.:SITE:UP:Q9Y3E1:PWWP1:C"
        ],
        "structural_research_ligand": false,
        "structural_research_site_count": 0,
        "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": false,
        "verification_status": "source_scoped_mixed"
      },
      "science_site_roles": {
        "PDB:6IIQ:LIG:I:TRS:102:.:SITE:UP:Q9Y3E1:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/TRS",
          "chemical_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
          "compound_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "eb0a6ebdd81c2989484b2307da3a4577e656a20edfafcc60f681a5ac34684b29",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIQ:LIG:I:TRS:102:.",
          "observed_other_component": true,
          "pdb_id": "6IIQ",
          "protein_id": "UP:Q9Y3E1",
          "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:6IIQ:LIG:I:TRS:102:.:SITE:UP:Q9Y3E1:PWWP1:A",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/6IIQ",
          "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:6IIQ:LIG:K:TRS:102:.:SITE:UP:Q9Y3E1:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/TRS",
          "chemical_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
          "compound_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "eb0a6ebdd81c2989484b2307da3a4577e656a20edfafcc60f681a5ac34684b29",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIQ:LIG:K:TRS:102:.",
          "observed_other_component": true,
          "pdb_id": "6IIQ",
          "protein_id": "UP:Q9Y3E1",
          "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:6IIQ:LIG:K:TRS:102:.:SITE:UP:Q9Y3E1:PWWP1:B",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/6IIQ",
          "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:6IIQ:LIG:M:TRS:102:.:SITE:UP:Q9Y3E1:PWWP1:C": {
          "ccd_url": "https://www.rcsb.org/ligand/TRS",
          "chemical_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
          "compound_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "eb0a6ebdd81c2989484b2307da3a4577e656a20edfafcc60f681a5ac34684b29",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIQ:LIG:M:TRS:102:.",
          "observed_other_component": true,
          "pdb_id": "6IIQ",
          "protein_id": "UP:Q9Y3E1",
          "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:6IIQ:LIG:M:TRS:102:.:SITE:UP:Q9Y3E1:PWWP1:C",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/6IIQ",
          "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
    }
  ]
}