PDB Entry (1fsy)
PDB ID: 1fsy Resolution: 1.75 Å Exp. Method: X-RAY DIFFRACTION
PMID: 11182316 DOI: 10.1016/S1074-5521(00)00052-1
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:   N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID
Canonical SMILES:   OB(O)CNC(=O)c1c(C)onc1-c2ccccc2Cl
Standard InChI:   InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
HET Code:   105 PubChem:   2815
DrugBank:   - ChEMBL:   CHEMBL324688
Molecular Formula:   C12H12BClN2O4 Mol. Weight:   294.05786 logP:   1.04522
HBD:   3 HBA:   5
#Rotatable Bonds:   4 TPSA:   95.59
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 64 A 12.76 - Boronic Acid
Binding Affinity
Database Name Value
PDBBind Ki : 150 nM
BindingDB Ki : 150 nM