PDB Entry (4e6w)
PDB ID: 4e6w Resolution: 2.19 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: A0A0H2V8D3 (A0A0H2V8D3_ECOL6) Organism: Escherichia coli O6:H1 (strain CFT073 / ATCC 700928 / UPEC)
Gene Symbol: c2452 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   M-AMINOPHENYLBORONIC ACID
Canonical SMILES:   OB(O)c1cccc(c1)N
Standard InChI:   InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
HET Code:   APB PubChem:   92269
DrugBank:   DB01896 ChEMBL:   CHEMBL20852
Molecular Formula:   C6H8BNO2 Mol. Weight:   137.0648 logP:   -1.0514
HBD:   3 HBA:   3
#Rotatable Bonds:   1 TPSA:   66.48
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 95 A 12.78 - Boronic Acid
Binding Affinity
-