PDB Entry (4f94)
PDB ID: 4f94 Resolution: 2.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: Q8RLA6 (Q8RLA6_ACIBA) Organism: Acinetobacter baumannii
Gene Symbol: blaOXA33 Gene ID: 58729229
Protein Class: HYDROLASE
Ligand
Ligand Name:   Oxacillin
Canonical SMILES:   Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1
Standard InChI:   InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1
HET Code:   1S6 PubChem:   6196
DrugBank:   DB00713 ChEMBL:   CHEMBL819
Molecular Formula:   C19H19N3O5S Mol. Weight:   401.10455 logP:   1.89532
HBD:   2 HBA:   6
#Rotatable Bonds:   4 TPSA:   112.74
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 81 A 10.01 - Beta-Lactam
Binding Affinity
-