PDB Entry (6qwb)
PDB ID: 6qwb Resolution: 1.04 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31383664 DOI: 10.1128/AAC.00564-19
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:   relebactam
Canonical SMILES:   OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCNCC2)C1=O
Standard InChI:   InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1
HET Code:   JJT PubChem:   44129647
DrugBank:   DB12377 ChEMBL:   CHEMBL3112741
Molecular Formula:   C12H20N4O6S Mol. Weight:   348.11035 logP:   -1.1424
HBD:   3 HBA:   6
#Rotatable Bonds:   4 TPSA:   128.28
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imidazolidinone Opening SER 70 A 17.3 - Imidazolidinone
Binding Affinity
-