PDB Entry (4bd0) |
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PDB ID: 4bd0 | Resolution: 1.21 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 23255594 | DOI: 10.1074/JBC.M112.436238 | |
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: BENZO[B]THIOPHENE-2-boronic acid | ||
Canonical SMILES: OB(O)c(c1)sc(c12)cccc2 | ||
Standard InChI: InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H | ||
HET Code: BZB | PubChem: 2359 | |
DrugBank: DB04360 | ChEMBL: CHEMBL34964 | |
Molecular Formula: C8H7BO2S | Mol. Weight: 178.02599 | logP: 0.5811 |
HBD: 2 | HBA: 3 | |
#Rotatable Bonds: 1 | TPSA: 40.46 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 70 | A | 12.08 | - | Boronic Acid |
Binding Affinity |
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