PDB Entry (4hef)
PDB ID: 4hef Resolution: 1.86 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23439634 DOI: 10.1128/AAC.02247-12
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:   avibactam
Canonical SMILES:   [C@@H]12CC[C@@H](C(=O)N)N(C1)C(=O)N2OS([O-])(=O)=O
Standard InChI:   InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/p-1/t4-,5+/m1/s1
HET Code:   NXL PubChem:   58319026
DrugBank:   - ChEMBL:   -
Molecular Formula:   C7H10N3O6S- Mol. Weight:   264.02957 logP:   -1.8679
HBD:   1 HBA:   6
#Rotatable Bonds:   3 TPSA:   133.07
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imidazolidinone Opening SER 90 A 14.95 - Imidazolidinone
Binding Affinity
-