PDB Entry (1ju3)
PDB ID: 1ju3 Resolution: 1.58 Å Exp. Method: X-RAY DIFFRACTION
PMID: 11742345 DOI: 10.1038/nsb742
Protein
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
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
-