PDB Entry (4lv0) |
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PDB ID: 4lv0 | Resolution: 1.65 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 25344815 | DOI: 10.1038/nchembio.1666 | |
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: M-AMINOPHENYLBORONIC ACID | ||
Canonical SMILES: OB(O)c1cccc(c1)N | ||
Standard InChI: InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2 | ||
HET Code: APB | PubChem: 92269 | |
DrugBank: DB01896 | ChEMBL: CHEMBL20852 | |
Molecular Formula: C6H8BNO2 | Mol. Weight: 137.0648 | logP: -1.0514 |
HBD: 3 | HBA: 3 | |
#Rotatable Bonds: 1 | TPSA: 66.48 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 64 | A | 14.24 | - | Boronic Acid |
Binding Affinity |
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Database Name | Value |
BindingDB | Ki : 7300 nM |