{
  "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:Q9Y3E1:PWWP1",
    "bound": "",
    "pdb": "",
    "identity": "",
    "role": "",
    "method": "",
    "endpoint": "",
    "relation": "",
    "potency_min": "",
    "potency_max": "",
    "source": "",
    "year": "",
    "organism": "",
    "construct": "",
    "status": "",
    "missing": "",
    "scope": "relevant",
    "view": "components",
    "sort": ""
  },
  "compounds": [
    {
      "aliases": [
        "2-(N-MORPHOLINO)-ETHANESULFONIC ACID"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "6IIP"
      ],
      "bound_structure_count": 1,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 4,
        "calculated_HBD": 1,
        "calculated_TPSA": 70.87,
        "calculated_formula": "C6H13NO4S",
        "calculated_logP": -2.5533,
        "calculated_molecular_weight": 195.24,
        "computed_inchikey": "SXGZJKUKBWWHRA-UHFFFAOYSA-N",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "accd7d0261d90caaaf8d-dark.svg",
          "light": "accd7d0261d90caaaf8d-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-(N-MORPHOLINO)-ETHANESULFONIC ACID"
        ],
        "ccd_ids": [
          "MES"
        ],
        "ccd_names": "[\"2-(N-MORPHOLINO)-ETHANESULFONIC ACID\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
        "connectivity_block": "SXGZJKUKBWWHRA",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"MES\": 0}",
        "formulae": "[\"C6 H13 N O4 S\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "SXGZJKUKBWWHRA-UHFFFAOYSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "C1COCC[NH+]1CCS(=O)(=O)[O-]",
        "primary_name": "2-(N-MORPHOLINO)-ETHANESULFONIC ACID",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"MES\": \"C1COCC[NH+]1CCS(=O)(=O)[O-]\"}",
        "source_metadata_sha256": "{\"MES\": \"8af0b807d750f0cef5c5d653b78e0d36a7899c0400fa8bf71a04b7ff3abdb28a\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/MES"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "2-(N-MORPHOLINO)-ETHANESULFONIC ACID",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:Q9Y3E1"
      ],
      "relationships": [],
      "relevant": false,
      "search_text": "2-(n-morpholino)-ethanesulfonic acid inchikey:sxgzjkukbwwhra-uhfffaoysa-n 2-(n-morpholino)-ethanesulfonic acid hdgfl3 up:q9y3e1:pwwp1 6iip {\"aliases\":[\"2-(n-morpholino)-ethanesulfonic acid\"],\"ccd_ids\":[\"mes\"],\"ccd_names\":\"[\\\"2-(n-morpholino)-ethanesulfonic acid\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:sxgzjkukbwwhra-uhfffaoysa-n\",\"connectivity_block\":\"sxgzjkukbwwhra\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"mes\\\": 0}\",\"formulae\":\"[\\\"c6 h13 n o4 s\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"sxgzjkukbwwhra-uhfffaoysa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c1cocc[nh+]1ccs(=o)(=o)[o-]\",\"primary_name\":\"2-(n-morpholino)-ethanesulfonic acid\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"mes\\\": \\\"c1cocc[nh+]1ccs(=o)(=o)[o-]\\\"}\",\"source_metadata_sha256\":\"{\\\"mes\\\": \\\"8af0b807d750f0cef5c5d653b78e0d36a7899c0400fa8bf71a04b7ff3abdb28a\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/mes\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/MES"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 13, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2399, \"uniprot_position\": 19}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7823, \"uniprot_position\": 22}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4739, \"uniprot_position\": 25}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 42, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6048, \"uniprot_position\": 48}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5073, \"uniprot_position\": 51}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 47, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7633, \"uniprot_position\": 53}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"78\", \"component\": \"ARG\", \"entity_position\": 72, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.25, \"uniprot_position\": 78}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"80\", \"component\": \"GLY\", \"entity_position\": 74, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.7101, \"uniprot_position\": 80}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "MES",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 13, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2399, \"uniprot_position\": 19}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7823, \"uniprot_position\": 22}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4739, \"uniprot_position\": 25}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 42, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6048, \"uniprot_position\": 48}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5073, \"uniprot_position\": 51}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 47, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7633, \"uniprot_position\": 53}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"78\", \"component\": \"ARG\", \"entity_position\": 72, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.25, \"uniprot_position\": 78}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"80\", \"component\": \"GLY\", \"entity_position\": 74, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.7101, \"uniprot_position\": 80}]",
          "chain_id": "PDB:6IIP:CHAIN:A:UP:Q9Y3E1",
          "chemical_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 13, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2399, \"uniprot_position\": 19}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7823, \"uniprot_position\": 22}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4739, \"uniprot_position\": 25}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 42, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6048, \"uniprot_position\": 48}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5073, \"uniprot_position\": 51}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 47, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7633, \"uniprot_position\": 53}]",
          "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": "[\"A\"]",
            "auth_seq_id": "101",
            "ccd_id": "MES",
            "chemical_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
            "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\": 88, \"uniprot_ids\": [\"Q9Y3E1\"]}, {\"description\": \"Hepatoma-derived growth factor-related protein 3\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 88, \"uniprot_ids\": [\"Q9Y3E1\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 12,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "C",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:6IIP:LIG:C:MES:101:.",
            "nearest_polypeptide_distance_angstrom": 2.7633,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "6IIP",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 13, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2399, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 16, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7823, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 19, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4739, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 42, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6048, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 45, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5073, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 47, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7633, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"78\", \"component\": \"ARG\", \"entity_position\": 72, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.25, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"80\", \"component\": \"GLY\", \"entity_position\": 74, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.7101, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 13, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.318, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"40\", \"component\": \"PRO\", \"entity_position\": 34, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.315, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"43\", \"component\": \"LYS\", \"entity_position\": 37, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9491, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"ALA\", \"entity_position\": 49, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.4573, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"56\", \"component\": \"PHE\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7059, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL3__HUMAN__Q9Y3E1/APO/6IIP/original.cif",
            "source_coordinate_sha256": "de760b33d8b4538fb9105f359a96f18ad195db1a5a0c3ba4b4b42502e72333c2",
            "unique_heavy_atom_names": 12
          },
          "ligand_instance_id": "PDB:6IIP:LIG:C:MES:101:.",
          "ligand_label_asym_id": "C",
          "minimum_Pfam_distance_angstrom": 2.7633,
          "minimum_chain_distance_angstrom": 2.7633,
          "minimum_core_distance_angstrom": 2.7633,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "6IIP",
          "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:6IIP:LIG:C:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:A",
          "source_coordinate_sha256": "de760b33d8b4538fb9105f359a96f18ad195db1a5a0c3ba4b4b42502e72333c2"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 13, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.318, \"uniprot_position\": 19}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"40\", \"component\": \"PRO\", \"entity_position\": 34, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.315, \"uniprot_position\": 40}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"43\", \"component\": \"LYS\", \"entity_position\": 37, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9491, \"uniprot_position\": 43}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"ALA\", \"entity_position\": 49, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.4573, \"uniprot_position\": 55}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"56\", \"component\": \"PHE\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7059, \"uniprot_position\": 56}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "MES",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 13, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.318, \"uniprot_position\": 19}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"40\", \"component\": \"PRO\", \"entity_position\": 34, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.315, \"uniprot_position\": 40}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"43\", \"component\": \"LYS\", \"entity_position\": 37, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9491, \"uniprot_position\": 43}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"ALA\", \"entity_position\": 49, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.4573, \"uniprot_position\": 55}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"56\", \"component\": \"PHE\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7059, \"uniprot_position\": 56}]",
          "chain_id": "PDB:6IIP:CHAIN:B:UP:Q9Y3E1",
          "chemical_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 2,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 13, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.318, \"uniprot_position\": 19}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"40\", \"component\": \"PRO\", \"entity_position\": 34, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.315, \"uniprot_position\": 40}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"43\", \"component\": \"LYS\", \"entity_position\": 37, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.9491, \"uniprot_position\": 43}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"ALA\", \"entity_position\": 49, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.4573, \"uniprot_position\": 55}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"56\", \"component\": \"PHE\", \"entity_position\": 50, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7059, \"uniprot_position\": 56}]",
          "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": "[\"A\"]",
            "auth_seq_id": "101",
            "ccd_id": "MES",
            "chemical_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
            "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\": 88, \"uniprot_ids\": [\"Q9Y3E1\"]}, {\"description\": \"Hepatoma-derived growth factor-related protein 3\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 88, \"uniprot_ids\": [\"Q9Y3E1\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 12,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "C",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:6IIP:LIG:C:MES:101:.",
            "nearest_polypeptide_distance_angstrom": 2.7633,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "6IIP",
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            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL3__HUMAN__Q9Y3E1/APO/6IIP/original.cif",
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          "pdb_id": "6IIP",
          "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:6IIP:LIG:C:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:B",
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          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "buffer/additive",
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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",
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      "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": 4,
        "verification_queue": false,
        "positive_direct_binder": false,
        "reported_probe": false,
        "reported_control": false,
        "cellular_activity": false,
        "protein_degradation": false,
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        "research_site_count": 0,
        "unknown_site_count": 0,
        "annotation_roles": [
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        ]
      },
      "science_label": "Other PDB component · not a studied ligand",
      "science_profile": {
        "annotation_roles": [
          "components"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
        "compound_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "2-(N-MORPHOLINO)-ETHANESULFONIC ACID",
        "other_pdb_component": true,
        "other_site_count": 4,
        "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:6IIP:LIG:C:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:A",
          "PDB:6IIP:LIG:G:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:A",
          "PDB:6IIP:LIG:G:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:B",
          "PDB:6IIP:LIG:C:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:B"
        ],
        "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:6IIP:LIG:C:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/MES",
          "chemical_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "de760b33d8b4538fb9105f359a96f18ad195db1a5a0c3ba4b4b42502e72333c2",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIP:LIG:C:MES:101:.",
          "observed_other_component": true,
          "pdb_id": "6IIP",
          "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:6IIP:LIG:C:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:A",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/6IIP",
          "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:6IIP:LIG:C:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/MES",
          "chemical_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "de760b33d8b4538fb9105f359a96f18ad195db1a5a0c3ba4b4b42502e72333c2",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIP:LIG:C:MES:101:.",
          "observed_other_component": true,
          "pdb_id": "6IIP",
          "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:6IIP:LIG:C:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:B",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/6IIP",
          "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:6IIP:LIG:G:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/MES",
          "chemical_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "de760b33d8b4538fb9105f359a96f18ad195db1a5a0c3ba4b4b42502e72333c2",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIP:LIG:G:MES:101:.",
          "observed_other_component": true,
          "pdb_id": "6IIP",
          "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:6IIP:LIG:G:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:A",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/6IIP",
          "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:6IIP:LIG:G:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/MES",
          "chemical_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:SXGZJKUKBWWHRA-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "de760b33d8b4538fb9105f359a96f18ad195db1a5a0c3ba4b4b42502e72333c2",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIP:LIG:G:MES:101:.",
          "observed_other_component": true,
          "pdb_id": "6IIP",
          "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:6IIP:LIG:G:MES:101:.:SITE:UP:Q9Y3E1:PWWP1:B",
          "source_role": "buffer/additive",
          "source_url": "https://www.rcsb.org/structure/6IIP",
          "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
    },
    {
      "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": {
            "alternate_locations": "[]",
            "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",
            "source_coordinate_sha256": "eb0a6ebdd81c2989484b2307da3a4577e656a20edfafcc60f681a5ac34684b29",
            "unique_heavy_atom_names": 8
          },
          "ligand_instance_id": "PDB:6IIQ:LIG:I:TRS:102:.",
          "ligand_label_asym_id": "I",
          "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",
          "source_coordinate_sha256": "eb0a6ebdd81c2989484b2307da3a4577e656a20edfafcc60f681a5ac34684b29"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"59\", \"component\": \"PRO\", \"entity_position\": 60, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.936, \"uniprot_position\": 59}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"60\", \"component\": \"LYS\", \"entity_position\": 61, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5897, \"uniprot_position\": 60}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "TRS",
          "chain_contacts_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\": 4}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"5\", \"component\": \"ARG\", \"entity_position\": 6, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.6196, \"uniprot_position\": 5}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"6\", \"component\": \"PRO\", \"entity_position\": 7, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.2874, \"uniprot_position\": 6}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"7\", \"component\": \"ARG\", \"entity_position\": 8, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.086, \"uniprot_position\": 7}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"59\", \"component\": \"PRO\", \"entity_position\": 60, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.936, \"uniprot_position\": 59}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"60\", \"component\": \"LYS\", \"entity_position\": 61, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5897, \"uniprot_position\": 60}]",
          "chain_id": "PDB:6IIQ:CHAIN:B:UP:Q9Y3E1",
          "chemical_id": "INCHIKEY:LENZDBCJOHFCAS-UHFFFAOYSA-O",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"59\", \"component\": \"PRO\", \"entity_position\": 60, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.936, \"uniprot_position\": 59}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"60\", \"component\": \"LYS\", \"entity_position\": 61, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5897, \"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": {
            "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",
            "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:K:TRS:102:.",
          "ligand_label_asym_id": "K",
          "minimum_Pfam_distance_angstrom": 3.5897,
          "minimum_chain_distance_angstrom": 2.6196,
          "minimum_core_distance_angstrom": 3.5897,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "6IIQ",
          "protein_id": "UP:Q9Y3E1",
          "protein_label_asym_id": "B",
          "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",
          "source_coordinate_sha256": "eb0a6ebdd81c2989484b2307da3a4577e656a20edfafcc60f681a5ac34684b29"
        },
        {
          "Pfam_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}]",
          "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",
          "contact_distance_rank": 1,
          "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,
          "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": "[\"C\"]",
            "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\": \"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
    },
    {
      "aliases": [
        "MALONIC ACID"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "6IIQ"
      ],
      "bound_structure_count": 1,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:OFOBLEOULBTSOW-UHFFFAOYSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:OFOBLEOULBTSOW-UHFFFAOYSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 2,
        "calculated_HBD": 2,
        "calculated_TPSA": 74.6,
        "calculated_formula": "C3H4O4",
        "calculated_logP": -0.4543,
        "calculated_molecular_weight": 104.061,
        "computed_inchikey": "OFOBLEOULBTSOW-UHFFFAOYSA-N",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "416acf585e4b2d7de62f-dark.svg",
          "light": "416acf585e4b2d7de62f-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": [
          "MALONIC ACID"
        ],
        "ccd_ids": [
          "MLA"
        ],
        "ccd_names": "[\"MALONIC ACID\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:OFOBLEOULBTSOW-UHFFFAOYSA-N",
        "connectivity_block": "OFOBLEOULBTSOW",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"MLA\": 0}",
        "formulae": "[\"C3 H4 O4\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "OFOBLEOULBTSOW-UHFFFAOYSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "C(C(=O)O)C(=O)O",
        "primary_name": "MALONIC ACID",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"MLA\": \"C(C(=O)O)C(=O)O\"}",
        "source_metadata_sha256": "{\"MLA\": \"74c47d9bfe4b8bf674d2caaaba18d8b80abec9aa577d8749e2fafc56d54c782a\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/MLA"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "MALONIC ACID",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:Q9Y3E1"
      ],
      "relationships": [],
      "relevant": false,
      "search_text": "malonic acid inchikey:ofobleoulbtsow-uhfffaoysa-n malonic acid hdgfl3 up:q9y3e1:pwwp1 6iiq {\"aliases\":[\"malonic acid\"],\"ccd_ids\":[\"mla\"],\"ccd_names\":\"[\\\"malonic acid\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:ofobleoulbtsow-uhfffaoysa-n\",\"connectivity_block\":\"ofobleoulbtsow\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"mla\\\": 0}\",\"formulae\":\"[\\\"c3 h4 o4\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"ofobleoulbtsow-uhfffaoysa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c(c(=o)o)c(=o)o\",\"primary_name\":\"malonic acid\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"mla\\\": \\\"c(c(=o)o)c(=o)o\\\"}\",\"source_metadata_sha256\":\"{\\\"mla\\\": \\\"74c47d9bfe4b8bf674d2caaaba18d8b80abec9aa577d8749e2fafc56d54c782a\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/mla\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/MLA"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"17\", \"component\": \"ALA\", \"entity_position\": 18, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.664, \"uniprot_position\": 17}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 20, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1788, \"uniprot_position\": 19}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 23, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1866, \"uniprot_position\": 22}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"23\", \"component\": \"PRO\", \"entity_position\": 24, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.6737, \"uniprot_position\": 23}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 26, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9269, \"uniprot_position\": 25}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 49, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2054, \"uniprot_position\": 48}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.7177, \"uniprot_position\": 51}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 54, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1204, \"uniprot_position\": 53}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "MLA",
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            "chemical_id": "INCHIKEY:OFOBLEOULBTSOW-UHFFFAOYSA-N",
            "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": 7,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "L",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:6IIQ:LIG:L:MLA:101:.",
            "nearest_polypeptide_distance_angstrom": 2.7529,
            "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\": \"17\", \"component\": \"ALA\", \"entity_position\": 18, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.6999, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 20, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.0263, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 23, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.9806, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"23\", \"component\": \"PRO\", \"entity_position\": 24, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.8118, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 26, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.0414, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 49, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.0847, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 52, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 2.7529, \"uniprot_position\": null}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 54, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.3646, \"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": 7
          },
          "ligand_instance_id": "PDB:6IIQ:LIG:L:MLA:101:.",
          "ligand_label_asym_id": "L",
          "minimum_Pfam_distance_angstrom": 2.7529,
          "minimum_chain_distance_angstrom": 2.7529,
          "minimum_core_distance_angstrom": 2.7529,
          "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:L:MLA:101:.: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:OFOBLEOULBTSOW-UHFFFAOYSA-N",
        "compound_id": "INCHIKEY:OFOBLEOULBTSOW-UHFFFAOYSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "MALONIC ACID",
        "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:H:MLA:101:.:SITE:UP:Q9Y3E1:PWWP1:A",
          "PDB:6IIQ:LIG:J:MLA:101:.:SITE:UP:Q9Y3E1:PWWP1:B",
          "PDB:6IIQ:LIG:L:MLA:101:.: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:H:MLA:101:.:SITE:UP:Q9Y3E1:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/MLA",
          "chemical_id": "INCHIKEY:OFOBLEOULBTSOW-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:OFOBLEOULBTSOW-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "eb0a6ebdd81c2989484b2307da3a4577e656a20edfafcc60f681a5ac34684b29",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIQ:LIG:H:MLA:101:.",
          "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:H:MLA:101:.: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:J:MLA:101:.:SITE:UP:Q9Y3E1:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/MLA",
          "chemical_id": "INCHIKEY:OFOBLEOULBTSOW-UHFFFAOYSA-N",
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          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "eb0a6ebdd81c2989484b2307da3a4577e656a20edfafcc60f681a5ac34684b29",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIQ:LIG:J:MLA:101:.",
          "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:J:MLA:101:.: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:L:MLA:101:.:SITE:UP:Q9Y3E1:PWWP1:C": {
          "ccd_url": "https://www.rcsb.org/ligand/MLA",
          "chemical_id": "INCHIKEY:OFOBLEOULBTSOW-UHFFFAOYSA-N",
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          "contact_class": "native_annotation_core_contact",
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          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIQ:LIG:L:MLA:101:.",
          "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:L:MLA:101:.: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
    },
    {
      "aliases": [
        "SULFATE ION"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "2X4X",
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        "3LLR",
        "3PFS",
        "3PMI",
        "3QBY",
        "3QJ6",
        "3QKJ",
        "4FU6",
        "5NR3",
        "5NRR",
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        "5NRV",
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        "5Y1Z",
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        "6OQM",
        "6R3E",
        "7HG0",
        "7HG1",
        "7HG2",
        "7HG3",
        "7HG4",
        "7HG5",
        "7HG6",
        "7HG7",
        "7HG8",
        "7HG9",
        "7HGA",
        "7HGB",
        "7HGC",
        "7HGD",
        "7HGE",
        "7HGF",
        "7HGG",
        "7HGH",
        "7HGI",
        "7HGJ",
        "7HGK",
        "7HGL",
        "7HGM",
        "7HGN",
        "7HGO",
        "7HGP",
        "7HGQ",
        "7HGR",
        "7HGS",
        "7HGT",
        "7HGU",
        "7HGV",
        "7HGW",
        "7HGX",
        "7HGY",
        "7HGZ",
        "7HH0",
        "7HH1",
        "7HH2",
        "7HH3",
        "7HH4",
        "7HH5",
        "7HH6",
        "7HH7",
        "7HH8",
        "7HH9",
        "7HHA",
        "7HHB",
        "7HHC",
        "7HHD",
        "7HHE",
        "7HHF",
        "7HHG",
        "7HHH",
        "7HHI",
        "7HHJ",
        "7HHK",
        "7HHL",
        "7HHM",
        "7HHN",
        "7HHO",
        "7HHP",
        "7HHQ",
        "7HHR",
        "8Z6C",
        "9G91",
        "9G94",
        "9G96",
        "9GRS",
        "9GRT",
        "9GRU",
        "9GRV",
        "9I7B",
        "9I7C",
        "9I7D",
        "9I7G",
        "9I7I",
        "9KN9",
        "9KNA"
      ],
      "bound_structure_count": 99,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
      "classifications": [],
      "compound_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 4,
        "calculated_HBD": 0,
        "calculated_TPSA": 80.26,
        "calculated_formula": "O4S-2",
        "calculated_logP": -1.338,
        "calculated_molecular_weight": 96.063,
        "computed_inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-L",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "2406663a127af3e62e77-dark.svg",
          "light": "2406663a127af3e62e77-light.svg"
        },
        "rdkit_version": "2025.09.3",
        "status": "verified_smiles_full_inchikey_match"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:O75475:PWWP1",
        "UP:O96028:PWWP1",
        "UP:P52701:PWWP1",
        "UP:P55201:PWWP1",
        "UP:Q7Z4V5:PWWP1",
        "UP:Q9UBC3:PWWP1",
        "UP:Q9ULD4:PWWP1",
        "UP:Q9ULU4:PWWP1",
        "UP:Q9Y3E1:PWWP1",
        "UP:Q9Y6K1:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "BRPF1",
        "BRPF3",
        "DNMT3A",
        "DNMT3B",
        "HDGFL2",
        "HDGFL3",
        "MSH6",
        "NSD2",
        "PSIP1",
        "ZMYND8"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "SULFATE ION"
        ],
        "ccd_ids": [
          "SO4"
        ],
        "ccd_names": "[\"SULFATE ION\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
        "connectivity_block": "QAOWNCQODCNURD",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"SO4\": -2}",
        "formulae": "[\"O4 S\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-L",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "[O-]S(=O)(=O)[O-]",
        "primary_name": "SULFATE ION",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"SO4\": \"[O-]S(=O)(=O)[O-]\"}",
        "source_metadata_sha256": "{\"SO4\": \"57aceedeab06d4d0d48593c491d478dbdabd9dbf9523330e338df7d2bf58e992\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/SO4"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "SULFATE ION",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 100,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:O75475",
        "UP:O96028",
        "UP:P52701",
        "UP:P55201",
        "UP:Q7Z4V5",
        "UP:Q9UBC3",
        "UP:Q9ULD4",
        "UP:Q9ULU4",
        "UP:Q9Y3E1",
        "UP:Q9Y6K1"
      ],
      "relationships": [],
      "relevant": false,
      "search_text": "sulfate ion inchikey:qaowncqodcnurd-uhfffaoysa-l sulfate ion brpf1 brpf3 dnmt3a dnmt3b hdgfl2 hdgfl3 msh6 nsd2 psip1 zmynd8 up:o75475:pwwp1 up:o96028:pwwp1 up:p52701:pwwp1 up:p55201:pwwp1 up:q7z4v5:pwwp1 up:q9ubc3:pwwp1 up:q9uld4:pwwp1 up:q9ulu4:pwwp1 up:q9y3e1:pwwp1 up:q9y6k1:pwwp1 2x4x 2x4y 3llr 3pfs 3pmi 3qby 3qj6 3qkj 4fu6 5nr3 5nrr 5nrs 5nrv 5nv0 5nv2 5nv7 5nvo 5y1z 6iip 6oqm 6r3e 7hg0 7hg1 7hg2 7hg3 7hg4 7hg5 7hg6 7hg7 7hg8 7hg9 7hga 7hgb 7hgc 7hgd 7hge 7hgf 7hgg 7hgh 7hgi 7hgj 7hgk 7hgl 7hgm 7hgn 7hgo 7hgp 7hgq 7hgr 7hgs 7hgt 7hgu 7hgv 7hgw 7hgx 7hgy 7hgz 7hh0 7hh1 7hh2 7hh3 7hh4 7hh5 7hh6 7hh7 7hh8 7hh9 7hha 7hhb 7hhc 7hhd 7hhe 7hhf 7hhg 7hhh 7hhi 7hhj 7hhk 7hhl 7hhm 7hhn 7hho 7hhp 7hhq 7hhr 8z6c 9g91 9g94 9g96 9grs 9grt 9gru 9grv 9i7b 9i7c 9i7d 9i7g 9i7i 9kn9 9kna {\"aliases\":[\"sulfate ion\"],\"ccd_ids\":[\"so4\"],\"ccd_names\":\"[\\\"sulfate ion\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:qaowncqodcnurd-uhfffaoysa-l\",\"connectivity_block\":\"qaowncqodcnurd\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"so4\\\": -2}\",\"formulae\":\"[\\\"o4 s\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"qaowncqodcnurd-uhfffaoysa-l\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"[o-]s(=o)(=o)[o-]\",\"primary_name\":\"sulfate ion\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"so4\\\": \\\"[o-]s(=o)(=o)[o-]\\\"}\",\"source_metadata_sha256\":\"{\\\"so4\\\": \\\"57aceedeab06d4d0d48593c491d478dbdabd9dbf9523330e338df7d2bf58e992\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/so4\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/SO4"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"76\", \"component\": \"ASN\", \"entity_position\": 70, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.3031, \"uniprot_position\": 76}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"77\", \"component\": \"LYS\", \"entity_position\": 71, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.8926, \"uniprot_position\": 77}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"78\", \"component\": \"ARG\", \"entity_position\": 72, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.6893, \"uniprot_position\": 78}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "SO4",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"76\", \"component\": \"ASN\", \"entity_position\": 70, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.3031, \"uniprot_position\": 76}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"77\", \"component\": \"LYS\", \"entity_position\": 71, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.8926, \"uniprot_position\": 77}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"78\", \"component\": \"ARG\", \"entity_position\": 72, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.6893, \"uniprot_position\": 78}]",
          "chain_id": "PDB:6IIP:CHAIN:A:UP:Q9Y3E1",
          "chemical_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
          "contact_class": "broader_Pfam_PWWP_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[]",
          "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": "[\"A\"]",
            "auth_seq_id": "102",
            "ccd_id": "SO4",
            "chemical_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
            "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\": 88, \"uniprot_ids\": [\"Q9Y3E1\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 5,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "D",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:6IIP:LIG:D:SO4:102:.",
            "nearest_polypeptide_distance_angstrom": 2.8926,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 1.0,
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      "context_assay_count": 0,
      "context_measured_count": 0,
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      "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,
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        "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": [
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        ]
      },
      "science_label": "Other PDB component · not a studied ligand",
      "science_profile": {
        "annotation_roles": [
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        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
        "compound_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "SULFATE ION",
        "other_pdb_component": true,
        "other_site_count": 751,
        "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": [
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          "PDB:7HHK:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG0:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG9:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9I7C:LIG:I:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHA:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9GRU:LIG:I:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9G94:LIG:I:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHF:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGZ:LIG:K:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG2:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGR:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG5:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG8:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH9:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGC:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH7:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGX:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG7:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9G96:LIG:H:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHM:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGD:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH3:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9GRV:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGN:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHJ:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGY:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHQ:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9I7I:LIG:H:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9GRT:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG3:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH4:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG6:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGP:LIG:K:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHC:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHN:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGV:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG1:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH5:LIG:K:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHD:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGS:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGT:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9G91:LIG:K:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHP:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9G91:LIG:I:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHG:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH2:LIG:J:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHE:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGO:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHI:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH1:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGB:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHB:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH6:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHL:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGM:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG4:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9GRS:LIG:I:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH0:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGF:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9G96:LIG:I:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGI:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGG:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGH:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH8:LIG:K:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHR:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGW:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGL:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9I7D:LIG:J:SO4:203:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGQ:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9I7G:LIG:G:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:6IIP:LIG:I:SO4:103:.:SITE:UP:Q9Y3E1:PWWP1:B",
          "PDB:9I7G:LIG:H:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9I7B:LIG:G:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:6IIP:LIG:E:SO4:103:.:SITE:UP:Q9Y3E1:PWWP1:B",
          "PDB:9KNA:LIG:J:SO4:402:.:SITE:UP:O96028:PWWP1:B",
          "PDB:9KNA:LIG:M:SO4:405:.:SITE:UP:O96028:PWWP1:B",
          "PDB:5NVO:LIG:M:SO4:404:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV2:LIG:L:SO4:404:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV0:LIG:M:SO4:405:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NRS:LIG:G:SO4:402:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV7:LIG:I:SO4:404:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:9KNA:LIG:D:SO4:402:.:SITE:UP:O96028:PWWP1:B",
          "PDB:9KN9:LIG:F:SO4:401:.:SITE:UP:O96028:PWWP1:A",
          "PDB:9KNA:LIG:E:SO4:403:.:SITE:UP:O96028:PWWP1:B",
          "PDB:9KNA:LIG:G:SO4:405:.:SITE:UP:O96028:PWWP1:B",
          "PDB:5NRR:LIG:H:SO4:402:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV7:LIG:G:SO4:402:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NRS:LIG:H:SO4:403:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV0:LIG:K:SO4:403:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NVO:LIG:L:SO4:403:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV2:LIG:K:SO4:403:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:3QKJ:LIG:J:SO4:6:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:3LLR:LIG:H:SO4:155:.:SITE:UP:Q9Y6K1:PWWP1:B",
          "PDB:5NV2:LIG:H:SO4:406:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NVO:LIG:G:SO4:405:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV0:LIG:G:SO4:405:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV0:LIG:J:SO4:402:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV7:LIG:E:SO4:403:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NRR:LIG:D:SO4:402:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:3QKJ:LIG:I:SO4:5:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NR3:LIG:D:SO4:402:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NVO:LIG:F:SO4:404:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV2:LIG:F:SO4:404:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NRS:LIG:D:SO4:402:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV0:LIG:D:SO4:402:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NVO:LIG:H:SO4:406:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV0:LIG:L:SO4:404:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NRR:LIG:I:SO4:403:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV7:LIG:H:SO4:403:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV2:LIG:J:SO4:402:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NRS:LIG:F:SO4:401:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NVO:LIG:K:SO4:402:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:5NV0:LIG:H:SO4:406:.:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:9KNA:LIG:H:SO4:406:.:SITE:UP:O96028:PWWP1:B",
          "PDB:9KN9:LIG:C:SO4:401:.:SITE:UP:O96028:PWWP1:A",
          "PDB:9G96:LIG:L:SO4:106:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9G91:LIG:L:SO4:106:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:6IIP:LIG:H:SO4:102:.:SITE:UP:Q9Y3E1:PWWP1:B",
          "PDB:9I7G:LIG:E:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9I7D:LIG:I:SO4:202:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGP:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGB:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHJ:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9GRT:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9GRS:LIG:J:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9I7D:LIG:K:SO4:204:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9G96:LIG:J:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9G91:LIG:H:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:8Z6C:LIG:I:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGA:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHG:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHC:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGY:LIG:I:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHD:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9I7C:LIG:H:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGX:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHL:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:3QBY:LIG:R:SO4:94:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGO:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9I7I:LIG:G:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG6:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG7:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGN:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHP:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGC:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG9:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGE:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHB:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG3:LIG:I:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG4:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG0:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH9:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH4:LIG:I:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9GRS:LIG:H:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGD:LIG:I:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH7:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9G94:LIG:H:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHO:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH5:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHR:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGF:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG2:LIG:I:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGT:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHK:LIG:I:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHE:LIG:I:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHM:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH1:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGH:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGR:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHA:LIG:I:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGK:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGG:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGV:LIG:I:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGS:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGU:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHI:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHH:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH0:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGI:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHQ:LIG:I:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG1:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH6:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH3:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGJ:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG5:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HG8:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGM:LIG:I:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHF:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HHN:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGZ:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH2:LIG:I:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGW:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGL:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9GRU:LIG:H:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HGQ:LIG:H:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:7HH8:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9G96:LIG:K:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:9G91:LIG:J:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:2X4Y:LIG:T:SO4:2205:.:SITE:UP:P55201:PWWP1:C",
          "PDB:2X4Y:LIG:U:SO4:1041:.:SITE:UP:P55201:PWWP1:C",
          "PDB:7HHI:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGQ:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH9:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHM:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG1:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGD:LIG:M:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGV:LIG:L:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGR:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGG:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH6:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGK:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGS:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHQ:LIG:L:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH3:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG3:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGL:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHA:LIG:L:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH1:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:9I7I:LIG:J:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGB:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHR:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHP:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGJ:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGI:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGW:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG4:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH5:LIG:L:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHE:LIG:L:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGU:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGP:LIG:M:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGO:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG7:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGC:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGT:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHL:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHJ:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHN:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHK:LIG:L:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH7:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHC:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG9:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGE:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG5:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHB:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHD:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGM:LIG:L:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:9I7G:LIG:I:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHG:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG6:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHO:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGH:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGF:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGA:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG2:LIG:M:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHH:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGZ:LIG:M:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:9I7C:LIG:K:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG8:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGN:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH0:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG0:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH8:LIG:M:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGY:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGX:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH2:LIG:K:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH4:LIG:L:SO4:101:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:9GRT:LIG:N:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHF:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:9GRT:LIG:M:SO4:103:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:9GRS:LIG:L:SO4:602:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:5Y1Z:LIG:K:SO4:506:.:SITE:UP:Q9ULU4:PWWP1:C",
          "PDB:5Y1Z:LIG:I:SO4:504:.:SITE:UP:Q9ULU4:PWWP1:C",
          "PDB:8Z6C:LIG:H:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:9GRU:LIG:K:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:9GRT:LIG:L:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:9G94:LIG:K:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:3QBY:LIG:S:SO4:95:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:8Z6C:LIG:K:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHI:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHQ:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:9GRT:LIG:E:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH3:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGR:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGD:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG7:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHA:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHB:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGX:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGE:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHC:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGP:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHM:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGZ:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGA:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGN:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHH:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHJ:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHD:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGW:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGU:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGT:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGH:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG0:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG4:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHO:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH6:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH9:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH5:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHP:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGV:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHR:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGL:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGC:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH7:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGO:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:9GRV:LIG:E:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG6:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGQ:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGJ:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGF:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHG:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGM:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH4:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:9GRS:LIG:E:SO4:102:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHE:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGK:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHL:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH2:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG8:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG3:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH1:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG2:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH0:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGY:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGI:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG1:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGB:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HH8:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHN:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGS:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HGG:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHK:LIG:H:SO4:105:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HHF:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG5:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:7HG9:LIG:G:SO4:104:.:SITE:UP:Q7Z4V5:PWWP1:C",
          "PDB:5NRV:LIG:D:SO4:402:.:SITE:UP:Q9UBC3:PWWP1:A",
          "PDB:3QKJ:LIG:M:SO4:1:.:SITE:UP:Q9UBC3:PWWP1:D",
          "PDB:3QKJ:LIG:G:SO4:4:.:SITE:UP:Q9UBC3:PWWP1:D",
          "PDB:5NRV:LIG:F:SO4:404:.:SITE:UP:Q9UBC3:PWWP1:A",
          "PDB:5NRV:LIG:I:SO4:407:.:SITE:UP:Q9UBC3:PWWP1:A",
          "PDB:5NRV:LIG:G:SO4:405:.:SITE:UP:Q9UBC3:PWWP1:A",
          "PDB:3QKJ:LIG:N:SO4:2:.:SITE:UP:Q9UBC3:PWWP1:D",
          "PDB:5NRV:LIG:M:SO4:404:.:SITE:UP:Q9UBC3:PWWP1:A",
          "PDB:3QKJ:LIG:F:SO4:3:.:SITE:UP:Q9UBC3:PWWP1:D",
          "PDB:5NRV:LIG:H:SO4:406:.:SITE:UP:Q9UBC3:PWWP1:A",
          "PDB:5Y1Z:LIG:O:SO4:504:.:SITE:UP:Q9ULU4:PWWP1:D",
          "PDB:5Y1Z:LIG:P:SO4:505:.:SITE:UP:Q9ULU4:PWWP1:D",
          "PDB:2X4Y:LIG:V:SO4:2206:.:SITE:UP:P55201:PWWP1:E",
          "PDB:2X4Y:LIG:W:SO4:2204:.:SITE:UP:P55201:PWWP1:G",
          "PDB:2X4Y:LIG:Q:SO4:2206:.:SITE:UP:P55201:PWWP1:O"
        ],
        "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:6IIP:LIG:D:SO4:102:.:SITE:UP:Q9Y3E1:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/SO4",
          "chemical_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
          "compound_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
          "contact_class": "broader_Pfam_PWWP_contact",
          "coordinate_sha256": "de760b33d8b4538fb9105f359a96f18ad195db1a5a0c3ba4b4b42502e72333c2",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIP:LIG:D:SO4:102:.",
          "observed_other_component": true,
          "pdb_id": "6IIP",
          "protein_id": "UP:Q9Y3E1",
          "role_code": "ion_or_salt",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:6IIP:LIG:D:SO4:102:.:SITE:UP:Q9Y3E1:PWWP1:A",
          "source_role": "ion/additive",
          "source_url": "https://www.rcsb.org/structure/6IIP",
          "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:6IIP:LIG:E:SO4:103:.:SITE:UP:Q9Y3E1:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/SO4",
          "chemical_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
          "compound_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "de760b33d8b4538fb9105f359a96f18ad195db1a5a0c3ba4b4b42502e72333c2",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIP:LIG:E:SO4:103:.",
          "observed_other_component": true,
          "pdb_id": "6IIP",
          "protein_id": "UP:Q9Y3E1",
          "role_code": "ion_or_salt",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:6IIP:LIG:E:SO4:103:.:SITE:UP:Q9Y3E1:PWWP1:A",
          "source_role": "ion/additive",
          "source_url": "https://www.rcsb.org/structure/6IIP",
          "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:6IIP:LIG:E:SO4:103:.:SITE:UP:Q9Y3E1:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/SO4",
          "chemical_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
          "compound_id": "INCHIKEY:QAOWNCQODCNURD-UHFFFAOYSA-L",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "de760b33d8b4538fb9105f359a96f18ad195db1a5a0c3ba4b4b42502e72333c2",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIP:LIG:E:SO4:103:.",
          "observed_other_component": true,
          "pdb_id": "6IIP",
          "protein_id": "UP:Q9Y3E1",
          "role_code": "ion_or_salt",
          "role_group": "other_component",
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        "PDB:6IIP:LIG:F:SO4:104:.:SITE:UP:Q9Y3E1:PWWP1:A": {
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          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
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        "PDB:6IIP:LIG:H:SO4:102:.:SITE:UP:Q9Y3E1:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/SO4",
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        "PDB:6IIP:LIG:H:SO4:102:.:SITE:UP:Q9Y3E1:PWWP1:B": {
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          "protein_id": "UP:Q9Y3E1",
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        "PDB:6IIP:LIG:I:SO4:103:.:SITE:UP:Q9Y3E1:PWWP1:A": {
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          "pdb_id": "6IIP",
          "protein_id": "UP:Q9Y3E1",
          "role_code": "ion_or_salt",
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        "PDB:6IIP:LIG:I:SO4:103:.:SITE:UP:Q9Y3E1:PWWP1:B": {
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      },
      "science_assay_roles": {},
      "example": null,
      "matched_observations": [],
      "matched_assay_count": 0
    }
  ]
}