PDB Entry (4e3i)
PDB ID: 4e3i Resolution: 1.6 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23043117 DOI: 10.1073/pnas.1208337109
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:   3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
Canonical SMILES:   OB(O)CNS(=O)(=O)Cc1cccc(c1)C(O)=O
Standard InChI:   InChI=1S/C9H12BNO6S/c12-9(13)8-3-1-2-7(4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13)
HET Code:   0N3 PubChem:   71549310
DrugBank:   - ChEMBL:   -
Molecular Formula:   C9H12BNO6S Mol. Weight:   273.04785 logP:   -1.1838
HBD:   4 HBA:   5
#Rotatable Bonds:   6 TPSA:   123.93
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 64 A 12.75 - Boronic Acid
Binding Affinity
Database Name Value
PDBBind Ki : 1.3 nM