{
  "description": "Selected illustrations from the original cohort, not a representative sample.",
  "alignment": "Study pocket-local fit: C-alpha atoms within 8 angstroms of the reference ligand; at least eight matches; best reference ligand copy. Symmetry-aware heavy-atom ligand RMSD, without ligand fitting.",
  "cases": [
    {
      "pdb": "9RRB",
      "ligand_ccd": "A1JIW",
      "title": "Galectin-3 with a bound inhibitor",
      "ligand_rmsd_angstrom": 0.315828087655897,
      "pocket_ca_rmsd_angstrom": 0.3868324297215419,
      "pocket_ca_count": 29,
      "reference_protein_author_chain": "A",
      "reference_ligand_author_residue": "301",
      "pocket_label_seq_ids": [
        3,
        5,
        27,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        46,
        47,
        48,
        49,
        50,
        54,
        60,
        61,
        62,
        63,
        64,
        69,
        70,
        71,
        72,
        124,
        125,
        126,
        127
      ],
      "display_chains": {
        "A": "experimental protein",
        "B": "aligned predicted ligand",
        "C": "experimental ligand"
      },
      "files": {
        "prediction": {
          "file": "9rrb-prediction.cif",
          "sha256": "99ca31f1401bd5249ce115c5ea8b9ffd0725161ba471e5cfc9364ac6d5581596"
        },
        "reference": {
          "file": "9RRB-reference.cif",
          "sha256": "475f51742180d93edd2f4f03f524fc91f18923f83b76f6a770d725e2e5beb300"
        },
        "overlay": {
          "file": "9rrb-overlay.cif",
          "sha256": "3b09a848e842285a71907a6c2329904fc70cba400147d84624df592770bac78e"
        }
      },
      "reference_url": "https://files.rcsb.org/download/9RRB.cif",
      "overlay_file": "9rrb-overlay.cif"
    },
    {
      "pdb": "32QO",
      "ligand_ccd": "A1KEG",
      "title": "Human TRIM21 PRYSPRY domain in complex with compound 28 (Z38)",
      "ligand_rmsd_angstrom": 7.932876826343358,
      "pocket_ca_rmsd_angstrom": 0.7264742757468271,
      "pocket_ca_count": 32,
      "reference_protein_author_chain": "A",
      "reference_ligand_author_residue": "501",
      "pocket_label_seq_ids": [
        44,
        45,
        46,
        68,
        69,
        70,
        71,
        84,
        85,
        86,
        87,
        88,
        89,
        95,
        96,
        97,
        98,
        99,
        106,
        107,
        108,
        109,
        110,
        111,
        141,
        142,
        143,
        162,
        163,
        164,
        165,
        166
      ],
      "display_chains": {
        "A": "experimental protein",
        "B": "aligned predicted ligand",
        "C": "experimental ligand"
      },
      "files": {
        "prediction": {
          "file": "32qo-prediction.cif",
          "sha256": "a999dc8b38ff38b17afd8cc1d099d30b20d5a7c0c1c2d82b9f6fc584a709d75e"
        },
        "reference": {
          "file": "32QO-reference.cif",
          "sha256": "c10938dfee9e54148085f3f0223e579a9a1f082588660a6a98bacc8fa3575167"
        },
        "overlay": {
          "file": "32qo-overlay.cif",
          "sha256": "33a7c2110621be59e3bd60417d22cec5d5f0bdc34e5a1cbc310db6e43364e3a5"
        }
      },
      "reference_url": "https://files.rcsb.org/download/32QO.cif",
      "overlay_file": "32qo-overlay.cif"
    }
  ]
}