PDB Entry (4x69) |
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PDB ID: 4x69 | Resolution: 1.42 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26089439 | DOI: 10.1093/jac/dkv166 | |
Protein |
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Protein Name: Beta-lactamase Toho-1 | |
Uniprot ID/ACC: Q47066 (BLT1_ECOLX) | Organism: Escherichia coli |
Gene Symbol: bla | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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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 |
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Database Name | Value |
PDBBind | IC50 : 22 nM |