PDB Entry (3ixb)
PDB ID: 3ixb Resolution: 1.63 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19913034 DOI: 10.1016/j.jmb.2009.11.005
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: P00811 (AMPC_ECOLI) Organism: Escherichia coli (strain K12)
Gene Symbol: ampC Gene ID: 948669
Protein Class: HYDROLASE
Ligand
Ligand Name:   BENZO[B]THIOPHENE-2-boronic acid
Canonical SMILES:   OB(O)c(c1)sc(c12)cccc2
Standard InChI:   InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
HET Code:   BZB PubChem:   2359
DrugBank:   DB04360 ChEMBL:   CHEMBL34964
Molecular Formula:   C8H7BO2S Mol. Weight:   178.02599 logP:   0.5811
HBD:   2 HBA:   3
#Rotatable Bonds:   1 TPSA:   40.46
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 64 B 14.53 - Boronic Acid
Binding Affinity
Database Name Value
BindingDB Ki : 27 nM , IC50 : 150-300 nM