PDB Entry (4bd0)
PDB ID: 4bd0 Resolution: 1.21 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23255594 DOI: 10.1074/JBC.M112.436238
Protein
Protein Name: Beta-lactamase Toho-1
Uniprot ID/ACC: Q47066 (BLT1_ECOLX) Organism: Escherichia coli
Gene Symbol: bla Gene ID: -
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 70 A 12.08 - Boronic Acid
Binding Affinity
-