PDB Entry (4qu3)
PDB ID: 4qu3 Resolution: 1.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25485972 DOI: 10.1021/bi501052t
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: Q93F76 (Q93F76_PSEAI) Organism: Pseudomonas aeruginosa
Gene Symbol: bla Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   Ertapenem
Canonical SMILES:   C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N2C1=O)C(O)=O
Standard InChI:   InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1
HET Code:   1RG PubChem:   150610
DrugBank:   DB00303 ChEMBL:   CHEMBL1359
Molecular Formula:   C22H25N3O7S Mol. Weight:   475.14133 logP:   0.9407
HBD:   5 HBA:   7
#Rotatable Bonds:   7 TPSA:   156.27
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 64 B 13.69 - Beta-Lactam
Binding Affinity
-