Cortexa research tool·structure·rcsb_graphql

RCSBGraphQL Get Ligand Info

Get detailed chemical component (ligand) information from the PDB using the RCSB Data API. Returns the ligand name, molecular formula, molecular weight, SMILES, InChIKey, type (non-polymer, peptide-like, etc.), and known drug targets with their actions (inhibitor, substrate, cofactor, etc.) from DrugBank. Use this to look up small molecules, cofactors, or drugs found in PDB structures.

Livelast probed 2026-04-30 23:07Z· 111msCortexa

Status

The most recent probe succeeded. Safe to call from the agent today.

Last probed: 1d ago
Last success: 1d ago
Last latency: 111ms

Schema

JSON Schema the agent (or your API call) must match.

{
  "properties": {
    "comp_id": {
      "description": "PDB chemical component identifier (3-letter code). Examples: 'ATP' (adenosine triphosphate), 'HEM' (heme), 'NAG' (N-acetylglucosamine), 'STI' (imatinib/Gleevec), 'ZMA' (zinc ion with methylamine), 'FAD' (flavin adenine dinucleotide), 'NAD' (nicotinamide adenine dinucleotide).",
      "type": "string"
    }
  },
  "required": [
    "comp_id"
  ],
  "type": "object"
}

Examples (1)

Default RCSBGraphQL Get Ligand Info call

public-safeinput

{
  "comp_id": ""
}

Expected response keys: success

Anonymous-safe example. Rate-limited; no sign-in required.

Identifiers

Catalog ID: tu_RCSBGraphQL_get_ligand_info
Tool name: RCSBGraphQL_get_ligand_info
Added: 2026-04-30 22:47Z
Tags: tooluniverse

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