PDB Entry (4e3l)
PDB ID: 4e3l Resolution: 1.43 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-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
Canonical SMILES:   OB(O)CNS(=O)(=O)c1ccc(-c2nnn[nH]2)c(Cl)c1
Standard InChI:   InChI=1S/C8H9BClN5O4S/c10-7-3-5(20(18,19)11-4-9(16)17)1-2-6(7)8-12-14-15-13-8/h1-3,11,16-17H,4H2,(H,12,13,14,15)
HET Code:   0NB PubChem:   60182328
DrugBank:   - ChEMBL:   -
Molecular Formula:   C8H9BClN5O4S Mol. Weight:   317.0157 logP:   -1.1896
HBD:   4 HBA:   7
#Rotatable Bonds:   5 TPSA:   141.09
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 64 A 13.36 - Boronic Acid
Binding Affinity
Database Name Value
PDBBind Ki : 3 nM