PDB Entry (4x69)
PDB ID: 4x69 Resolution: 1.42 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26089439 DOI: 10.1093/jac/dkv166
Protein
Protein Name: Beta-lactamase Toho-1
Uniprot ID/ACC: Q47066 (BLT1_ECOLX) Organism: Escherichia coli
Gene Symbol: bla Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   OP0595
Canonical SMILES:   NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O
Standard InChI:   InChI=1S/C9H16N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18)/t6-,7+/m1/s1
HET Code:   OP0 PubChem:   73386748
DrugBank:   DB15353 ChEMBL:   CHEMBL3989959
Molecular Formula:   C9H16N4O7S Mol. Weight:   324.07397 logP:   -2.0041
HBD:   3 HBA:   7
#Rotatable Bonds:   6 TPSA:   151.5
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imidazolidinone Opening SER 70 A 12.04 - Imidazolidinone
Binding Affinity
Database Name Value
PDBBind IC50 : 22 nM