PDB Entry (2pu4)
PDB ID: 2pu4 Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 18333608 DOI: 10.1021/jm701500e
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: P00811 (AMPC_ECOLI) Organism: Escherichia coli (strain K12)
Gene Symbol: ampC Gene ID: 948669
Protein Class: HYDROLASE
Ligand
Ligand Name:   tert-butyl N-[(1R)-1-{5-[(2-chloro-6-fluorophenyl)methanesulfonyl]-1,3,4-oxadiazol-2-yl}-2-methylpropyl]carbamate
Canonical SMILES:   CC(C)(C)OC(=O)N[C@H](C(C)C)c1nnc(o1)S(=O)(=O)Cc2c(F)cccc2Cl
Standard InChI:   InChI=1S/C18H23ClFN3O5S/c1-10(2)14(21-16(24)28-18(3,4)5)15-22-23-17(27-15)29(25,26)9-11-12(19)7-6-8-13(11)20/h6-8,10,14H,9H2,1-5H3,(H,21,24)/t14-/m1/s1
HET Code:   OX6 PubChem:   51528148
DrugBank:   - ChEMBL:   -
Molecular Formula:   C18H23ClFN3O5S Mol. Weight:   447.1031 logP:   4.0578
HBD:   1 HBA:   7
#Rotatable Bonds:   6 TPSA:   111.39
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aromatic Substitution SER 64 A 13.47 - Aryl Sulfone
Binding Affinity
-