PDB Entry (1ju3) |
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PDB ID: 1ju3 | Resolution: 1.58 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 11742345 | DOI: 10.1038/nsb742 | |
Protein |
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Protein Name: Cocaine esterase | |
Uniprot ID/ACC: Q9L9D7 (COCE_RHOSM) | Organism: Rhodococcus sp. (strain MB1 Bresler) |
Gene Symbol: cocE | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: PHENYL BORONIC ACID | ||
Canonical SMILES: OB(O)c1ccccc1 | ||
Standard InChI: InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H | ||
HET Code: PBC | PubChem: 66827 | |
DrugBank: DB01795 | ChEMBL: CHEMBL21485 | |
Molecular Formula: C6H7BO2 | Mol. Weight: 122.05391 | logP: -0.6336 |
HBD: 2 | HBA: 2 | |
#Rotatable Bonds: 1 | TPSA: 40.46 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 117 | A | 18.46 | - | Boronic Acid |
Binding Affinity |
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