PDB Entry (4nk3)
PDB ID: 4nk3 Resolution: 1.9 Å Exp. Method: X-RAY DIFFRACTION
PMID: 24433862 DOI: 10.1016/j.bmcl.2013.12.101
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: P24735 (AMPC_PSEAE) Organism: Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)
Gene Symbol: ampC Gene ID: 878149
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:   MK7 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 90 A 16.78 - Imidazolidinone
Binding Affinity
Database Name Value
PDBBind IC50 : 465 nM