PDBe Get Structure Ligands
Get all ligands (drug-like molecules, cofactors, ions) bound in a PDB crystal structure. Returns chemical component IDs, names, molecular weights, chain assignments, and drug-likeness annotations with interacting protein entity information. Essential for studying protein-ligand interactions, identifying bound drugs/inhibitors, or analyzing binding site occupancy. Example: '4hhb' returns 6 HEM (heme) ligands bound to hemoglobin alpha and beta chains; '3ert' returns 4-hydroxytamoxifen (OHT, 387 D…
Overview
Get all ligands (drug-like molecules, cofactors, ions) bound in a PDB crystal structure. Returns chemical component IDs, names, molecular weights, chain assignments, and drug-likeness annotations with interacting protein entity information. Essential for studying protein-ligand interactions, identifying bound drugs/inhibitors, or analyzing binding site occupancy. Example: '4hhb' returns 6 HEM (heme) ligands bound to hemoglobin alpha and beta chains; '3ert' returns 4-hydroxytamoxifen (OHT, 387 Da) bound to estrogen receptor alpha; '1m17' returns erlotinib bound to EGFR kinase domain.
Schema
JSON Schema the agent (or your API call) must match.
Examples (1)
Default PDBe Get Structure Ligands call
Anonymous-safe example. Rate-limited; no sign-in required.
Identifiers
- Catalog ID
- tu_PDBe_get_structure_ligands
- Tool name
- PDBe_get_structure_ligands
- Added
- 2026-04-30 22:47Z
- Tags
- tooluniverse