Rcsb Chemcomp Tools

Configuration File: rcsb_chemcomp_tools.json Tool Type: Local Tools Count: 1

This page contains all tools defined in the rcsb_chemcomp_tools.json configuration file.

Available Tools

RCSB_get_chemical_component (Type: BaseRESTTool)

Get detailed chemical component information from the RCSB Protein Data Bank by 3-letter component…

RCSB_get_chemical_component tool specification

Tool Information:

  • Name: RCSB_get_chemical_component

  • Type: BaseRESTTool

  • Description: Get detailed chemical component information from the RCSB Protein Data Bank by 3-letter component ID. Returns the chemical name, formula, molecular weight, type (non-polymer, peptide-like, D-saccharide, etc.), InChI/SMILES descriptors, and synonyms. Chemical components include ligands, drugs, cofactors, and modified residues found in PDB structures. Common examples: ATP, HEM (heme), NAG (N-acetylglucosamine), STI (imatinib/Gleevec), FAD, NAD.

Parameters:

  • comp_id (string) (required) 3-letter chemical component ID in uppercase (e.g., ‘ATP’, ‘HEM’, ‘NAG’, ‘STI’, ‘FAD’, ‘NAD’, ‘GDP’, ‘ADP’)

Example Usage:

query = {
    "name": "RCSB_get_chemical_component",
    "arguments": {
        "comp_id": "example_value"
    }
}
result = tu.run(query)