PDB Entry (4e3i) |
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PDB ID: 4e3i | Resolution: 1.6 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 23043117 | DOI: 10.1073/pnas.1208337109 | |
Protein |
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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 |
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Ligand Name: 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid | ||
Canonical SMILES: OB(O)CNS(=O)(=O)Cc1cccc(c1)C(O)=O | ||
Standard InChI: InChI=1S/C9H12BNO6S/c12-9(13)8-3-1-2-7(4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13) | ||
HET Code: 0N3 | PubChem: 71549310 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C9H12BNO6S | Mol. Weight: 273.04785 | logP: -1.1838 |
HBD: 4 | HBA: 5 | |
#Rotatable Bonds: 6 | TPSA: 123.93 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 64 | A | 12.75 | - | Boronic Acid |
Binding Affinity |
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Database Name | Value |
PDBBind | Ki : 1.3 nM |