PDB Entry (2ffy) |
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PDB ID: 2ffy | Resolution: 1.07 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16506777 | DOI: 10.1021/ja056806m | |
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: (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID | ||
Canonical SMILES: c1ccccc1[C@@H](B(O)O)NC(=O)Cc2cccs2 | ||
Standard InChI: InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1 | ||
HET Code: SM3 | PubChem: 5289378 | |
DrugBank: DB08552 | ChEMBL: CHEMBL404155 | |
Molecular Formula: C13H14BNO3S | Mol. Weight: 275.07874 | logP: 1.1601 |
HBD: 3 | HBA: 4 | |
#Rotatable Bonds: 5 | TPSA: 69.56 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 64 | A | 14.94 | - | Boronic Acid |
Binding Affinity |
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