{
  "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:Q8VHK7: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": [
        "(4S)-2-METHYL-2,4-PENTANEDIOL"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "5XSK",
        "9I7H"
      ],
      "bound_structure_count": 2,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 2,
        "calculated_HBD": 2,
        "calculated_TPSA": 40.46,
        "calculated_formula": "C6H14O2",
        "calculated_logP": 0.5282,
        "calculated_molecular_weight": 118.176,
        "computed_inchikey": "SVTBMSDMJJWYQN-YFKPBYRVSA-N",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "de0fde2f048da4704ac8-dark.svg",
          "light": "de0fde2f048da4704ac8-light.svg"
        },
        "rdkit_version": "2025.09.3",
        "status": "verified_smiles_full_inchikey_match"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:Q7Z4V5:PWWP1",
        "UP:Q8VHK7:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "HDGFL2",
        "Hdgf"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "(4S)-2-METHYL-2,4-PENTANEDIOL"
        ],
        "ccd_ids": [
          "MPD"
        ],
        "ccd_names": "[\"(4S)-2-METHYL-2,4-PENTANEDIOL\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
        "connectivity_block": "SVTBMSDMJJWYQN",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"MPD\": 0}",
        "formulae": "[\"C6 H14 O2\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "SVTBMSDMJJWYQN-YFKPBYRVSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "C[C@@H](CC(C)(C)O)O",
        "primary_name": "(4S)-2-METHYL-2,4-PENTANEDIOL",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"MPD\": \"C[C@@H](CC(C)(C)O)O\"}",
        "source_metadata_sha256": "{\"MPD\": \"36832cae97f8e82cc5e77ec4015974f0e5e89e2800696488c197e164c0ddac80\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/MPD"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "(4S)-2-METHYL-2,4-PENTANEDIOL",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 2,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:Q7Z4V5",
        "UP:Q8VHK7"
      ],
      "relationships": [],
      "relevant": false,
      "search_text": "(4s)-2-methyl-2,4-pentanediol inchikey:svtbmsdmjjwyqn-yfkpbyrvsa-n (4s)-2-methyl-2,4-pentanediol hdgfl2 hdgf up:q7z4v5:pwwp1 up:q8vhk7:pwwp1 5xsk 9i7h {\"aliases\":[\"(4s)-2-methyl-2,4-pentanediol\"],\"ccd_ids\":[\"mpd\"],\"ccd_names\":\"[\\\"(4s)-2-methyl-2,4-pentanediol\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:svtbmsdmjjwyqn-yfkpbyrvsa-n\",\"connectivity_block\":\"svtbmsdmjjwyqn\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"mpd\\\": 0}\",\"formulae\":\"[\\\"c6 h14 o2\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"svtbmsdmjjwyqn-yfkpbyrvsa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c[c@@h](cc(c)(c)o)o\",\"primary_name\":\"(4s)-2-methyl-2,4-pentanediol\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"mpd\\\": \\\"c[c@@h](cc(c)(c)o)o\\\"}\",\"source_metadata_sha256\":\"{\\\"mpd\\\": \\\"36832cae97f8e82cc5e77ec4015974f0e5e89e2800696488c197e164c0ddac80\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/mpd\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/MPD"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"PHE\", \"entity_position\": 69, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8959, \"uniprot_position\": 49}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"52\", \"component\": \"THR\", \"entity_position\": 72, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.271, \"uniprot_position\": 52}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"54\", \"component\": \"GLU\", \"entity_position\": 74, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4782, \"uniprot_position\": 54}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"55\", \"component\": \"THR\", \"entity_position\": 75, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.9991, \"uniprot_position\": 55}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"56\", \"component\": \"ALA\", \"entity_position\": 76, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.5128, \"uniprot_position\": 56}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "MPD",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"PHE\", \"entity_position\": 69, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8959, \"uniprot_position\": 49}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"52\", \"component\": \"THR\", \"entity_position\": 72, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.271, \"uniprot_position\": 52}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"54\", \"component\": \"GLU\", \"entity_position\": 74, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4782, \"uniprot_position\": 54}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"55\", \"component\": \"THR\", \"entity_position\": 75, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.9991, \"uniprot_position\": 55}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"56\", \"component\": \"ALA\", \"entity_position\": 76, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.5128, \"uniprot_position\": 56}]",
          "chain_id": "PDB:5XSK:CHAIN:C:UP:Q8VHK7",
          "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"PHE\", \"entity_position\": 69, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8959, \"uniprot_position\": 49}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"52\", \"component\": \"THR\", \"entity_position\": 72, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.271, \"uniprot_position\": 52}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"54\", \"component\": \"GLU\", \"entity_position\": 74, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4782, \"uniprot_position\": 54}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"55\", \"component\": \"THR\", \"entity_position\": 75, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.9991, \"uniprot_position\": 55}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"56\", \"component\": \"ALA\", \"entity_position\": 76, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.5128, \"uniprot_position\": 56}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q8VHK7:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "Hdgf",
          "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": "201",
            "ccd_id": "MPD",
            "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor\", \"entity_id\": \"3\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"C\", \"sequence_length\": 120, \"uniprot_ids\": [\"Q8VHK7\"]}, {\"description\": \"Hepatoma-derived growth factor\", \"entity_id\": \"3\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"D\", \"sequence_length\": 120, \"uniprot_ids\": [\"Q8VHK7\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 8,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "E",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:5XSK:LIG:E:MPD:201:.",
            "nearest_polypeptide_distance_angstrom": 3.271,
            "nearest_polypeptide_label_asym_id": "C",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "5XSK",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"PHE\", \"entity_position\": 69, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8959, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"52\", \"component\": \"THR\", \"entity_position\": 72, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.271, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"54\", \"component\": \"GLU\", \"entity_position\": 74, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4782, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"55\", \"component\": \"THR\", \"entity_position\": 75, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.9991, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"56\", \"component\": \"ALA\", \"entity_position\": 76, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.5128, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"20\", \"component\": \"MET\", \"entity_position\": 40, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.4261, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"23\", \"component\": \"TYR\", \"entity_position\": 43, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.3838, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"26\", \"component\": \"TRP\", \"entity_position\": 46, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.4499, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/Hdgf__TAX10116__Q8VHK7/Complexes/5XSK/original.cif",
            "source_coordinate_sha256": "b89628174a715c4377f3feb9dff571ce75fd9e107b41754cfd62c314ed8f2985",
            "unique_heavy_atom_names": 8
          },
          "ligand_instance_id": "PDB:5XSK:LIG:E:MPD:201:.",
          "ligand_label_asym_id": "E",
          "minimum_Pfam_distance_angstrom": 3.271,
          "minimum_chain_distance_angstrom": 3.271,
          "minimum_core_distance_angstrom": 3.271,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "5XSK",
          "protein_id": "UP:Q8VHK7",
          "protein_label_asym_id": "C",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "crystallization additive",
          "role_category": "incidental",
          "site_id": "PDB:5XSK:LIG:E:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:C",
          "source_coordinate_sha256": "b89628174a715c4377f3feb9dff571ce75fd9e107b41754cfd62c314ed8f2985"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"20\", \"component\": \"MET\", \"entity_position\": 40, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.4261, \"uniprot_position\": 20}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"23\", \"component\": \"TYR\", \"entity_position\": 43, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.3838, \"uniprot_position\": 23}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"26\", \"component\": \"TRP\", \"entity_position\": 46, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.4499, \"uniprot_position\": 26}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "MPD",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"20\", \"component\": \"MET\", \"entity_position\": 40, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.4261, \"uniprot_position\": 20}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"23\", \"component\": \"TYR\", \"entity_position\": 43, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.3838, \"uniprot_position\": 23}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"26\", \"component\": \"TRP\", \"entity_position\": 46, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.4499, \"uniprot_position\": 26}]",
          "chain_id": "PDB:5XSK:CHAIN:D:UP:Q8VHK7",
          "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 2,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"20\", \"component\": \"MET\", \"entity_position\": 40, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.4261, \"uniprot_position\": 20}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"23\", \"component\": \"TYR\", \"entity_position\": 43, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.3838, \"uniprot_position\": 23}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"26\", \"component\": \"TRP\", \"entity_position\": 46, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.4499, \"uniprot_position\": 26}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q8VHK7:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "Hdgf",
          "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": "201",
            "ccd_id": "MPD",
            "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor\", \"entity_id\": \"3\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"C\", \"sequence_length\": 120, \"uniprot_ids\": [\"Q8VHK7\"]}, {\"description\": \"Hepatoma-derived growth factor\", \"entity_id\": \"3\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"D\", \"sequence_length\": 120, \"uniprot_ids\": [\"Q8VHK7\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 8,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "E",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:5XSK:LIG:E:MPD:201:.",
            "nearest_polypeptide_distance_angstrom": 3.271,
            "nearest_polypeptide_label_asym_id": "C",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "5XSK",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"PHE\", \"entity_position\": 69, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.8959, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"52\", \"component\": \"THR\", \"entity_position\": 72, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.271, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"54\", \"component\": \"GLU\", \"entity_position\": 74, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4782, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"55\", \"component\": \"THR\", \"entity_position\": 75, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.9991, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"56\", \"component\": \"ALA\", \"entity_position\": 76, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.5128, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"20\", \"component\": \"MET\", \"entity_position\": 40, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.4261, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"23\", \"component\": \"TYR\", \"entity_position\": 43, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.3838, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"26\", \"component\": \"TRP\", \"entity_position\": 46, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.4499, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/Hdgf__TAX10116__Q8VHK7/Complexes/5XSK/original.cif",
            "source_coordinate_sha256": "b89628174a715c4377f3feb9dff571ce75fd9e107b41754cfd62c314ed8f2985",
            "unique_heavy_atom_names": 8
          },
          "ligand_instance_id": "PDB:5XSK:LIG:E:MPD:201:.",
          "ligand_label_asym_id": "E",
          "minimum_Pfam_distance_angstrom": 3.3838,
          "minimum_chain_distance_angstrom": 3.3838,
          "minimum_core_distance_angstrom": 3.3838,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "5XSK",
          "protein_id": "UP:Q8VHK7",
          "protein_label_asym_id": "D",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "crystallization additive",
          "role_category": "incidental",
          "site_id": "PDB:5XSK:LIG:E:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:D",
          "source_coordinate_sha256": "b89628174a715c4377f3feb9dff571ce75fd9e107b41754cfd62c314ed8f2985"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"20\", \"component\": \"MET\", \"entity_position\": 40, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0271, \"uniprot_position\": 20}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"23\", \"component\": \"TYR\", \"entity_position\": 43, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4287, \"uniprot_position\": 23}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"26\", \"component\": \"TRP\", \"entity_position\": 46, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0622, \"uniprot_position\": 26}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "MPD",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"20\", \"component\": \"MET\", \"entity_position\": 40, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0271, \"uniprot_position\": 20}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"23\", \"component\": \"TYR\", \"entity_position\": 43, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4287, \"uniprot_position\": 23}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"26\", \"component\": \"TRP\", \"entity_position\": 46, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0622, \"uniprot_position\": 26}]",
          "chain_id": "PDB:5XSK:CHAIN:C:UP:Q8VHK7",
          "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 2,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"20\", \"component\": \"MET\", \"entity_position\": 40, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0271, \"uniprot_position\": 20}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"23\", \"component\": \"TYR\", \"entity_position\": 43, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4287, \"uniprot_position\": 23}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"26\", \"component\": \"TRP\", \"entity_position\": 46, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0622, \"uniprot_position\": 26}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q8VHK7:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "Hdgf",
          "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": "201",
            "ccd_id": "MPD",
            "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor\", \"entity_id\": \"3\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"C\", \"sequence_length\": 120, \"uniprot_ids\": [\"Q8VHK7\"]}, {\"description\": \"Hepatoma-derived growth factor\", \"entity_id\": \"3\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"D\", \"sequence_length\": 120, \"uniprot_ids\": [\"Q8VHK7\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 8,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "F",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:5XSK:LIG:F:MPD:201:.",
            "nearest_polypeptide_distance_angstrom": 3.154,
            "nearest_polypeptide_label_asym_id": "D",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "5XSK",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"20\", \"component\": \"MET\", \"entity_position\": 40, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0271, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"23\", \"component\": \"TYR\", \"entity_position\": 43, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4287, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"26\", \"component\": \"TRP\", \"entity_position\": 46, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0622, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"PHE\", \"entity_position\": 69, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.8326, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"52\", \"component\": \"THR\", \"entity_position\": 72, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.154, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"54\", \"component\": \"GLU\", \"entity_position\": 74, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.619, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"THR\", \"entity_position\": 75, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.3501, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"56\", \"component\": \"ALA\", \"entity_position\": 76, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.2978, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/Hdgf__TAX10116__Q8VHK7/Complexes/5XSK/original.cif",
            "source_coordinate_sha256": "b89628174a715c4377f3feb9dff571ce75fd9e107b41754cfd62c314ed8f2985",
            "unique_heavy_atom_names": 8
          },
          "ligand_instance_id": "PDB:5XSK:LIG:F:MPD:201:.",
          "ligand_label_asym_id": "F",
          "minimum_Pfam_distance_angstrom": 3.4287,
          "minimum_chain_distance_angstrom": 3.4287,
          "minimum_core_distance_angstrom": 3.4287,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "5XSK",
          "protein_id": "UP:Q8VHK7",
          "protein_label_asym_id": "C",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "crystallization additive",
          "role_category": "incidental",
          "site_id": "PDB:5XSK:LIG:F:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:C",
          "source_coordinate_sha256": "b89628174a715c4377f3feb9dff571ce75fd9e107b41754cfd62c314ed8f2985"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"PHE\", \"entity_position\": 69, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.8326, \"uniprot_position\": 49}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"52\", \"component\": \"THR\", \"entity_position\": 72, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.154, \"uniprot_position\": 52}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"54\", \"component\": \"GLU\", \"entity_position\": 74, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.619, \"uniprot_position\": 54}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"THR\", \"entity_position\": 75, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.3501, \"uniprot_position\": 55}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"56\", \"component\": \"ALA\", \"entity_position\": 76, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.2978, \"uniprot_position\": 56}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "MPD",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"PHE\", \"entity_position\": 69, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.8326, \"uniprot_position\": 49}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"52\", \"component\": \"THR\", \"entity_position\": 72, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.154, \"uniprot_position\": 52}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"54\", \"component\": \"GLU\", \"entity_position\": 74, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.619, \"uniprot_position\": 54}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"THR\", \"entity_position\": 75, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.3501, \"uniprot_position\": 55}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"56\", \"component\": \"ALA\", \"entity_position\": 76, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.2978, \"uniprot_position\": 56}]",
          "chain_id": "PDB:5XSK:CHAIN:D:UP:Q8VHK7",
          "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"PHE\", \"entity_position\": 69, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.8326, \"uniprot_position\": 49}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"52\", \"component\": \"THR\", \"entity_position\": 72, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.154, \"uniprot_position\": 52}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"54\", \"component\": \"GLU\", \"entity_position\": 74, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.619, \"uniprot_position\": 54}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"THR\", \"entity_position\": 75, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.3501, \"uniprot_position\": 55}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"56\", \"component\": \"ALA\", \"entity_position\": 76, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.2978, \"uniprot_position\": 56}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q8VHK7:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "Hdgf",
          "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": "201",
            "ccd_id": "MPD",
            "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Hepatoma-derived growth factor\", \"entity_id\": \"3\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"C\", \"sequence_length\": 120, \"uniprot_ids\": [\"Q8VHK7\"]}, {\"description\": \"Hepatoma-derived growth factor\", \"entity_id\": \"3\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"D\", \"sequence_length\": 120, \"uniprot_ids\": [\"Q8VHK7\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 8,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "F",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:5XSK:LIG:F:MPD:201:.",
            "nearest_polypeptide_distance_angstrom": 3.154,
            "nearest_polypeptide_label_asym_id": "D",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "5XSK",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"20\", \"component\": \"MET\", \"entity_position\": 40, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0271, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"23\", \"component\": \"TYR\", \"entity_position\": 43, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4287, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"26\", \"component\": \"TRP\", \"entity_position\": 46, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0622, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"49\", \"component\": \"PHE\", \"entity_position\": 69, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.8326, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"52\", \"component\": \"THR\", \"entity_position\": 72, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.154, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"54\", \"component\": \"GLU\", \"entity_position\": 74, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 3.619, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"THR\", \"entity_position\": 75, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.3501, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"56\", \"component\": \"ALA\", \"entity_position\": 76, \"label_asym_id\": \"D\", \"minimum_distance_angstrom\": 4.2978, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/Hdgf__TAX10116__Q8VHK7/Complexes/5XSK/original.cif",
            "source_coordinate_sha256": "b89628174a715c4377f3feb9dff571ce75fd9e107b41754cfd62c314ed8f2985",
            "unique_heavy_atom_names": 8
          },
          "ligand_instance_id": "PDB:5XSK:LIG:F:MPD:201:.",
          "ligand_label_asym_id": "F",
          "minimum_Pfam_distance_angstrom": 3.154,
          "minimum_chain_distance_angstrom": 3.154,
          "minimum_core_distance_angstrom": 3.154,
          "multiple_contacting_mapped_chains": 1,
          "pdb_id": "5XSK",
          "protein_id": "UP:Q8VHK7",
          "protein_label_asym_id": "D",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "crystallization additive",
          "role_category": "incidental",
          "site_id": "PDB:5XSK:LIG:F:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:D",
          "source_coordinate_sha256": "b89628174a715c4377f3feb9dff571ce75fd9e107b41754cfd62c314ed8f2985"
        }
      ],
      "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,
        "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:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
        "compound_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "(4S)-2-METHYL-2,4-PENTANEDIOL",
        "other_pdb_component": true,
        "other_site_count": 6,
        "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:9I7H:LIG:C:MPD:101:.:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:5XSK:LIG:F:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:C",
          "PDB:5XSK:LIG:E:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:C",
          "PDB:9I7H:LIG:D:MPD:101:.:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:5XSK:LIG:E:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:D",
          "PDB:5XSK:LIG:F:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:D"
        ],
        "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:5XSK:LIG:E:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:C": {
          "ccd_url": "https://www.rcsb.org/ligand/MPD",
          "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
          "compound_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "b89628174a715c4377f3feb9dff571ce75fd9e107b41754cfd62c314ed8f2985",
          "domain_id": "UP:Q8VHK7:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:5XSK:LIG:E:MPD:201:.",
          "observed_other_component": true,
          "pdb_id": "5XSK",
          "protein_id": "UP:Q8VHK7",
          "role_code": "crystallization_additive",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:5XSK:LIG:E:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:C",
          "source_role": "crystallization additive",
          "source_url": "https://www.rcsb.org/structure/5XSK",
          "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:5XSK:LIG:E:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:D": {
          "ccd_url": "https://www.rcsb.org/ligand/MPD",
          "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
          "compound_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "b89628174a715c4377f3feb9dff571ce75fd9e107b41754cfd62c314ed8f2985",
          "domain_id": "UP:Q8VHK7:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:5XSK:LIG:E:MPD:201:.",
          "observed_other_component": true,
          "pdb_id": "5XSK",
          "protein_id": "UP:Q8VHK7",
          "role_code": "crystallization_additive",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:5XSK:LIG:E:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:D",
          "source_role": "crystallization additive",
          "source_url": "https://www.rcsb.org/structure/5XSK",
          "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:5XSK:LIG:F:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:C": {
          "ccd_url": "https://www.rcsb.org/ligand/MPD",
          "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
          "compound_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "b89628174a715c4377f3feb9dff571ce75fd9e107b41754cfd62c314ed8f2985",
          "domain_id": "UP:Q8VHK7:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:5XSK:LIG:F:MPD:201:.",
          "observed_other_component": true,
          "pdb_id": "5XSK",
          "protein_id": "UP:Q8VHK7",
          "role_code": "crystallization_additive",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:5XSK:LIG:F:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:C",
          "source_role": "crystallization additive",
          "source_url": "https://www.rcsb.org/structure/5XSK",
          "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:5XSK:LIG:F:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:D": {
          "ccd_url": "https://www.rcsb.org/ligand/MPD",
          "chemical_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
          "compound_id": "INCHIKEY:SVTBMSDMJJWYQN-YFKPBYRVSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "b89628174a715c4377f3feb9dff571ce75fd9e107b41754cfd62c314ed8f2985",
          "domain_id": "UP:Q8VHK7:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:5XSK:LIG:F:MPD:201:.",
          "observed_other_component": true,
          "pdb_id": "5XSK",
          "protein_id": "UP:Q8VHK7",
          "role_code": "crystallization_additive",
          "role_group": "other_component",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:5XSK:LIG:F:MPD:201:.:SITE:UP:Q8VHK7:PWWP1:D",
          "source_role": "crystallization additive",
          "source_url": "https://www.rcsb.org/structure/5XSK",
          "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
    }
  ]
}