{
  "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": "unresolved",
    "sort": ""
  },
  "compounds": [
    {
      "aliases": [
        "N-TRIMETHYLLYSINE"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "2X4W",
        "2X4X",
        "2X4Y",
        "3MO8",
        "3QBY",
        "3QJ6",
        "4N4H",
        "4N4I",
        "5CIU",
        "6IIS"
      ],
      "bound_structure_count": 10,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
      "classifications": [],
      "compound_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 2,
        "calculated_HBD": 2,
        "calculated_TPSA": 63.32,
        "calculated_formula": "C9H21N2O2+",
        "calculated_logP": 0.2748,
        "calculated_molecular_weight": 189.279,
        "computed_inchikey": "MXNRLFUSFKVQSK-QMMMGPOBSA-O",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "aa657b4e2dd68a2c7900-dark.svg",
          "light": "aa657b4e2dd68a2c7900-light.svg"
        },
        "rdkit_version": "2025.09.3",
        "status": "verified_smiles_full_inchikey_match"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:P55201:PWWP1",
        "UP:Q7Z4V5:PWWP1",
        "UP:Q8R5C8:PWWP1",
        "UP:Q9UBC3:PWWP1",
        "UP:Q9Y3E1:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "BRPF1",
        "DNMT3B",
        "HDGFL2",
        "HDGFL3",
        "Zmynd11"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "N-TRIMETHYLLYSINE"
        ],
        "ccd_ids": [
          "M3L"
        ],
        "ccd_names": "[\"N-TRIMETHYLLYSINE\"]",
        "ccd_types": "[\"L-PEPTIDE LINKING\"]",
        "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
        "connectivity_block": "MXNRLFUSFKVQSK",
        "curated_source_sha256": "f0456a25e0e7b3c5f8f4d59bbb3e48be6247a7a297fee9107530aa68e41b9b88",
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"M3L\": 1}",
        "formulae": "[\"C9 H21 N2 O2\"]",
        "geometry_note": "Chemical identity of one peptide-linking residue; not the entire peptide. Ideal CCD geometry is not a bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "MXNRLFUSFKVQSK-QMMMGPOBSA-O",
        "inventory_origin": "v1_1_supplemental_polymer_monomer",
        "isomeric_smiles": "C[N+](C)(C)CCCC[C@@H](C(=O)O)N",
        "primary_name": "N-TRIMETHYLLYSINE",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"M3L\": \"C[N+](C)(C)CCCC[C@@H](C(=O)O)N\"}",
        "source_metadata_sha256": "{}",
        "source_urls": [
          "https://www.rcsb.org/ligand/M3L"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "N-TRIMETHYLLYSINE",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 10,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:P55201",
        "UP:Q7Z4V5",
        "UP:Q8R5C8",
        "UP:Q9UBC3",
        "UP:Q9Y3E1"
      ],
      "relationships": [],
      "relevant": false,
      "search_text": "n-trimethyllysine inchikey:mxnrlfusfkvqsk-qmmmgpobsa-o n-trimethyllysine brpf1 dnmt3b hdgfl2 hdgfl3 zmynd11 up:p55201:pwwp1 up:q7z4v5:pwwp1 up:q8r5c8:pwwp1 up:q9ubc3:pwwp1 up:q9y3e1:pwwp1 2x4w 2x4x 2x4y 3mo8 3qby 3qj6 4n4h 4n4i 5ciu 6iis {\"aliases\":[\"n-trimethyllysine\"],\"ccd_ids\":[\"m3l\"],\"ccd_names\":\"[\\\"n-trimethyllysine\\\"]\",\"ccd_types\":\"[\\\"l-peptide linking\\\"]\",\"chemical_id\":\"inchikey:mxnrlfusfkvqsk-qmmmgpobsa-o\",\"connectivity_block\":\"mxnrlfusfkvqsk\",\"curated_source_sha256\":\"f0456a25e0e7b3c5f8f4d59bbb3e48be6247a7a297fee9107530aa68e41b9b88\",\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"m3l\\\": 1}\",\"formulae\":\"[\\\"c9 h21 n2 o2\\\"]\",\"geometry_note\":\"chemical identity of one peptide-linking residue; not the entire peptide. ideal ccd geometry is not a bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"mxnrlfusfkvqsk-qmmmgpobsa-o\",\"inventory_origin\":\"v1_1_supplemental_polymer_monomer\",\"isomeric_smiles\":\"c[n+](c)(c)cccc[c@@h](c(=o)o)n\",\"primary_name\":\"n-trimethyllysine\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"m3l\\\": \\\"c[n+](c)(c)cccc[c@@h](c(=o)o)n\\\"}\",\"source_metadata_sha256\":\"{}\",\"source_urls\":[\"https://www.rcsb.org/ligand/m3l\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/M3L"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 20, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4103, \"uniprot_position\": 19}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 23, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3094, \"uniprot_position\": 22}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 26, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3697, \"uniprot_position\": 25}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 49, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6081, \"uniprot_position\": 48}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6479, \"uniprot_position\": 51}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 54, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1392, \"uniprot_position\": 53}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"54\", \"component\": \"THR\", \"entity_position\": 55, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6827, \"uniprot_position\": 54}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"55\", \"component\": \"ALA\", \"entity_position\": 56, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4595, \"uniprot_position\": 55}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "M3L",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 20, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4103, \"uniprot_position\": 19}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 23, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3094, \"uniprot_position\": 22}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 26, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3697, \"uniprot_position\": 25}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 49, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6081, \"uniprot_position\": 48}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6479, \"uniprot_position\": 51}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 54, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1392, \"uniprot_position\": 53}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"54\", \"component\": \"THR\", \"entity_position\": 55, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6827, \"uniprot_position\": 54}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"55\", \"component\": \"ALA\", \"entity_position\": 56, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4595, \"uniprot_position\": 55}]",
          "chain_id": "PDB:6IIS:CHAIN:A:UP:Q9Y3E1",
          "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 20, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4103, \"uniprot_position\": 19}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 23, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3094, \"uniprot_position\": 22}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 26, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3697, \"uniprot_position\": 25}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 49, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6081, \"uniprot_position\": 48}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6479, \"uniprot_position\": 51}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 54, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1392, \"uniprot_position\": 53}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"54\", \"component\": \"THR\", \"entity_position\": 55, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6827, \"uniprot_position\": 54}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"55\", \"component\": \"ALA\", \"entity_position\": 56, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4595, \"uniprot_position\": 55}]",
          "covalent_connection_ids": "[\"PDB:6IIS:CONN:covale1\", \"PDB:6IIS:CONN:covale2\"]",
          "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": "[\"E\"]",
            "auth_seq_id": "36",
            "ccd_id": "M3L",
            "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
            "component_context": "polymer_modified_monomer",
            "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\"]}, {\"description\": \"H3K36me3 peptide\", \"entity_id\": \"3\", \"is_PWWP_family_protein\": false, \"label_asym_id\": \"E\", \"sequence_length\": 8, \"uniprot_ids\": [\"P68431\"]}]",
            "covalent_connection_ids": "[\"PDB:6IIS:CONN:covale1\", \"PDB:6IIS:CONN:covale2\"]",
            "heavy_atom_row_count": 12,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "E",
            "label_seq_id": "4",
            "ligand_instance_id": "PDB:6IIS:LIG:E:M3L:36:4",
            "nearest_polypeptide_distance_angstrom": 1.327,
            "nearest_polypeptide_label_asym_id": "E",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "6IIS",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 20, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4103, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 23, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3094, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 26, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3697, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 49, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6081, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6479, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 54, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1392, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"54\", \"component\": \"THR\", \"entity_position\": 55, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6827, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"55\", \"component\": \"ALA\", \"entity_position\": 56, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4595, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"34\", \"component\": \"GLY\", \"entity_position\": 2, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 3.4072, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"35\", \"component\": \"VAL\", \"entity_position\": 3, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 1.327, \"uniprot_position\": null}, {\"auth_asym_id\": \"E\", \"auth_seq_id\": \"37\", \"component\": \"LYS\", \"entity_position\": 5, \"label_asym_id\": \"E\", \"minimum_distance_angstrom\": 1.3294, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL3__HUMAN__Q9Y3E1/Complexes/6IIS/original.cif",
            "source_coordinate_sha256": "87a30acd3052d34ac9ebd481ad1e90164d57cd7273824da890709d3d9cdb2749",
            "unique_heavy_atom_names": 12
          },
          "ligand_instance_id": "PDB:6IIS:LIG:E:M3L:36:4",
          "ligand_label_asym_id": "E",
          "minimum_Pfam_distance_angstrom": 2.6827,
          "minimum_chain_distance_angstrom": 2.6827,
          "minimum_core_distance_angstrom": 2.6827,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "6IIS",
          "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": null,
          "role_category": null,
          "site_id": "PDB:6IIS:LIG:E:M3L:36:4:SITE:UP:Q9Y3E1:PWWP1:A",
          "source_coordinate_sha256": "87a30acd3052d34ac9ebd481ad1e90164d57cd7273824da890709d3d9cdb2749"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 20, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.1018, \"uniprot_position\": 19}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 23, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3813, \"uniprot_position\": 22}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 26, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6311, \"uniprot_position\": 25}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 49, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7323, \"uniprot_position\": 48}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.619, \"uniprot_position\": 51}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 54, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1451, \"uniprot_position\": 53}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"54\", \"component\": \"THR\", \"entity_position\": 55, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0698, \"uniprot_position\": 54}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"ALA\", \"entity_position\": 56, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4972, \"uniprot_position\": 55}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "M3L",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 20, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.1018, \"uniprot_position\": 19}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 23, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3813, \"uniprot_position\": 22}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 26, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6311, \"uniprot_position\": 25}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 49, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7323, \"uniprot_position\": 48}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.619, \"uniprot_position\": 51}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 54, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1451, \"uniprot_position\": 53}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"54\", \"component\": \"THR\", \"entity_position\": 55, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0698, \"uniprot_position\": 54}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"ALA\", \"entity_position\": 56, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4972, \"uniprot_position\": 55}]",
          "chain_id": "PDB:6IIS:CHAIN:B:UP:Q9Y3E1",
          "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 20, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.1018, \"uniprot_position\": 19}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 23, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3813, \"uniprot_position\": 22}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 26, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6311, \"uniprot_position\": 25}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 49, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7323, \"uniprot_position\": 48}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.619, \"uniprot_position\": 51}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 54, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1451, \"uniprot_position\": 53}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"54\", \"component\": \"THR\", \"entity_position\": 55, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0698, \"uniprot_position\": 54}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"ALA\", \"entity_position\": 56, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4972, \"uniprot_position\": 55}]",
          "covalent_connection_ids": "[\"PDB:6IIS:CONN:covale3\", \"PDB:6IIS:CONN:covale4\"]",
          "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": "[\"F\"]",
            "auth_seq_id": "36",
            "ccd_id": "M3L",
            "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
            "component_context": "polymer_modified_monomer",
            "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\"]}, {\"description\": \"H3K36me3 peptide\", \"entity_id\": \"3\", \"is_PWWP_family_protein\": false, \"label_asym_id\": \"F\", \"sequence_length\": 8, \"uniprot_ids\": [\"P68431\"]}]",
            "covalent_connection_ids": "[\"PDB:6IIS:CONN:covale3\", \"PDB:6IIS:CONN:covale4\"]",
            "heavy_atom_row_count": 12,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "F",
            "label_seq_id": "4",
            "ligand_instance_id": "PDB:6IIS:LIG:F:M3L:36:4",
            "nearest_polypeptide_distance_angstrom": 1.3332,
            "nearest_polypeptide_label_asym_id": "F",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "6IIS",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"19\", \"component\": \"MET\", \"entity_position\": 20, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.1018, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"22\", \"component\": \"TYR\", \"entity_position\": 23, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3813, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"25\", \"component\": \"TRP\", \"entity_position\": 26, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6311, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"48\", \"component\": \"PHE\", \"entity_position\": 49, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7323, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"51\", \"component\": \"THR\", \"entity_position\": 52, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.619, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"53\", \"component\": \"GLU\", \"entity_position\": 54, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1451, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"54\", \"component\": \"THR\", \"entity_position\": 55, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0698, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"55\", \"component\": \"ALA\", \"entity_position\": 56, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.4972, \"uniprot_position\": null}, {\"auth_asym_id\": \"F\", \"auth_seq_id\": \"34\", \"component\": \"GLY\", \"entity_position\": 2, \"label_asym_id\": \"F\", \"minimum_distance_angstrom\": 3.2516, \"uniprot_position\": null}, {\"auth_asym_id\": \"F\", \"auth_seq_id\": \"35\", \"component\": \"VAL\", \"entity_position\": 3, \"label_asym_id\": \"F\", \"minimum_distance_angstrom\": 1.3332, \"uniprot_position\": null}, {\"auth_asym_id\": \"F\", \"auth_seq_id\": \"37\", \"component\": \"LYS\", \"entity_position\": 5, \"label_asym_id\": \"F\", \"minimum_distance_angstrom\": 1.3354, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/HDGFL3__HUMAN__Q9Y3E1/Complexes/6IIS/original.cif",
            "source_coordinate_sha256": "87a30acd3052d34ac9ebd481ad1e90164d57cd7273824da890709d3d9cdb2749",
            "unique_heavy_atom_names": 12
          },
          "ligand_instance_id": "PDB:6IIS:LIG:F:M3L:36:4",
          "ligand_label_asym_id": "F",
          "minimum_Pfam_distance_angstrom": 3.0698,
          "minimum_chain_distance_angstrom": 3.0698,
          "minimum_core_distance_angstrom": 3.0698,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "6IIS",
          "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": null,
          "role_category": null,
          "site_id": "PDB:6IIS:LIG:F:M3L:36:4:SITE:UP:Q9Y3E1:PWWP1:B",
          "source_coordinate_sha256": "87a30acd3052d34ac9ebd481ad1e90164d57cd7273824da890709d3d9cdb2749"
        }
      ],
      "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": false,
        "component_site_count": 0,
        "verification_queue": true,
        "positive_direct_binder": false,
        "reported_probe": false,
        "reported_control": false,
        "cellular_activity": false,
        "protein_degradation": false,
        "bioactivity_only": false,
        "research_site_count": 0,
        "unknown_site_count": 2,
        "annotation_roles": [
          "unresolved"
        ]
      },
      "science_label": "Identity / evidence review pending",
      "science_profile": {
        "annotation_roles": [
          "unresolved"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
        "compound_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "N-TRIMETHYLLYSINE",
        "other_pdb_component": false,
        "other_site_count": 0,
        "positive_direct_binder": false,
        "primary_view": "unresolved",
        "protein_degradation": false,
        "reported_control": false,
        "reported_probe": false,
        "rule": "Independent source observations + per-site coordinate role, not universal pharmacology",
        "source_observation_ids": [],
        "source_site_ids": [
          "PDB:3MO8:LIG:B:M3L:7:7:SITE:UP:P55201:PWWP1:A",
          "PDB:2X4Y:LIG:B:M3L:36:15:SITE:UP:P55201:PWWP1:A",
          "PDB:2X4W:LIG:B:M3L:36:15:SITE:UP:P55201:PWWP1:A",
          "PDB:2X4X:LIG:B:M3L:36:15:SITE:UP:P55201:PWWP1:A",
          "PDB:3QJ6:LIG:B:M3L:79:7:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:6IIS:LIG:E:M3L:36:4:SITE:UP:Q9Y3E1:PWWP1:A",
          "PDB:5CIU:LIG:D:M3L:36:9:SITE:UP:Q9UBC3:PWWP1:A",
          "PDB:4N4I:LIG:B:M3L:36:18:SITE:UP:Q8R5C8:PWWP1:A",
          "PDB:4N4H:LIG:B:M3L:36:16:SITE:UP:Q8R5C8:PWWP1:A",
          "PDB:3QBY:LIG:D:M3L:20:6:SITE:UP:Q7Z4V5:PWWP1:A",
          "PDB:3QBY:LIG:D:M3L:20:6:SITE:UP:Q7Z4V5:PWWP1:B",
          "PDB:6IIS:LIG:F:M3L:36:4:SITE:UP:Q9Y3E1:PWWP1:B",
          "PDB:5CIU:LIG:C:M3L:36:9:SITE:UP:Q9UBC3:PWWP1:B",
          "PDB:2X4Y:LIG:D:M3L:36:15:SITE:UP:P55201:PWWP1:C",
          "PDB:2X4X:LIG:D:M3L:36:15:SITE:UP:P55201:PWWP1:C",
          "PDB:2X4X:LIG:F:M3L:36:15:SITE:UP:P55201:PWWP1:E",
          "PDB:2X4Y:LIG:F:M3L:36:15:SITE:UP:P55201:PWWP1:E",
          "PDB:2X4Y:LIG:H:M3L:36:15:SITE:UP:P55201:PWWP1:G",
          "PDB:2X4X:LIG:H:M3L:36:15:SITE:UP:P55201:PWWP1:G",
          "PDB:2X4Y:LIG:J:M3L:36:15:SITE:UP:P55201:PWWP1:I",
          "PDB:2X4Y:LIG:L:M3L:36:15:SITE:UP:P55201:PWWP1:K",
          "PDB:2X4Y:LIG:N:M3L:36:15:SITE:UP:P55201:PWWP1:M",
          "PDB:2X4Y:LIG:P:M3L:36:15:SITE:UP:P55201:PWWP1:O"
        ],
        "structural_research_ligand": false,
        "structural_research_site_count": 0,
        "studied_compound": false,
        "total_observation_count": 0,
        "uncertain_site_count": 23,
        "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.",
        "verification_queue": true,
        "verification_status": "source_scoped_mixed"
      },
      "science_site_roles": {
        "PDB:6IIS:LIG:E:M3L:36:4:SITE:UP:Q9Y3E1:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/M3L",
          "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "compound_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "87a30acd3052d34ac9ebd481ad1e90164d57cd7273824da890709d3d9cdb2749",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIS:LIG:E:M3L:36:4",
          "observed_other_component": false,
          "pdb_id": "6IIS",
          "protein_id": "UP:Q9Y3E1",
          "role_code": "unclassified_biological_component",
          "role_group": "context_unresolved",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:6IIS:LIG:E:M3L:36:4:SITE:UP:Q9Y3E1:PWWP1:A",
          "source_role": null,
          "source_url": "https://www.rcsb.org/structure/6IIS",
          "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:6IIS:LIG:F:M3L:36:4:SITE:UP:Q9Y3E1:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/M3L",
          "chemical_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "compound_id": "INCHIKEY:MXNRLFUSFKVQSK-QMMMGPOBSA-O",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "87a30acd3052d34ac9ebd481ad1e90164d57cd7273824da890709d3d9cdb2749",
          "domain_id": "UP:Q9Y3E1:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6IIS:LIG:F:M3L:36:4",
          "observed_other_component": false,
          "pdb_id": "6IIS",
          "protein_id": "UP:Q9Y3E1",
          "role_code": "unclassified_biological_component",
          "role_group": "context_unresolved",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:6IIS:LIG:F:M3L:36:4:SITE:UP:Q9Y3E1:PWWP1:B",
          "source_role": null,
          "source_url": "https://www.rcsb.org/structure/6IIS",
          "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
    }
  ]
}