PDB Entry (6b1f)
PDB ID: 6b1f Resolution: 1.44 Å Exp. Method: X-RAY DIFFRACTION
PMID: 29627985 DOI: 10.1021/acs.jmedchem.8b00091
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:   WCK 4234
Canonical SMILES:   OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C#N)C1=O
Standard InChI:   InChI=1S/C7H9N3O5S/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-6H,1-2,4H2,(H,12,13,14)/t5-,6+/m0/s1
HET Code:   C8Y PubChem:   71535519
DrugBank:   - ChEMBL:   CHEMBL4598144
Molecular Formula:   C7H9N3O5S Mol. Weight:   247.02629 logP:   -0.48702
HBD:   1 HBA:   5
#Rotatable Bonds:   2 TPSA:   110.94
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imidazolidinone Opening SER 69 A 16.51 - Imidazolidinone
Binding Affinity
Database Name Value
PDBBind Kd : 1.9 nM