PDB Entry (3rxx)
PDB ID: 3rxx Resolution: 1.62 Å Exp. Method: X-RAY DIFFRACTION
PMID: 22330909 DOI: 10.1128/AAC.06099-11
Protein
Protein Name: Carbapenem-hydrolyzing beta-lactamase KPC
Uniprot ID/ACC: Q9F663 (BLKPC_KLEPN) Organism: Klebsiella pneumoniae
Gene Symbol: bla Gene ID: 56982589
Protein Class: HYDROLASE
Ligand
Ligand Name:   3-nitrophenylboronic acid
Canonical SMILES:   OB(O)c1cc([N+]([O-])=O)ccc1
Standard InChI:   InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
HET Code:   NPB PubChem:   1677
DrugBank:   DB02797 ChEMBL:   CHEMBL20945
Molecular Formula:   C6H6BNO4 Mol. Weight:   167.03899 logP:   -0.7254
HBD:   2 HBA:   4
#Rotatable Bonds:   2 TPSA:   83.6
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 70 A 13.47 - Boronic Acid
Binding Affinity
-