PDB Entry (4mll)
PDB ID: 4mll Resolution: 1.37 Å Exp. Method: X-RAY DIFFRACTION
PMID: 24165180 DOI: 10.1128/AAC.01483-13
Protein
Protein Name: Beta-lactamase OXA-1
Uniprot ID/ACC: P13661 (BLO1_ECOLX) Organism: Escherichia coli
Gene Symbol: bla Gene ID: 55633531
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
Binding Affinity
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