PDB Entry (1oin) |
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PDB ID: 1oin | Resolution: 2.15 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 14624580 | DOI: 10.1021/JA036833H | |
Protein |
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Protein Name: Beta-glucosidase A | |
Uniprot ID/ACC: Q08638 (BGLA_THEMA) | Organism: Thermotoga maritima (strain ATCC 43589 / DSM 3109 / JCM 10099 / NBRC 100826 / MSB8) |
Gene Symbol: bglA | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 2-deoxy-2-fluoroglucose | ||
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](F)[C@H](O1)O | ||
Standard InChI: InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1 | ||
HET Code: G2F | PubChem: 445226 | |
DrugBank: DB04282 | ChEMBL: CHEMBL1086863 | |
Molecular Formula: C6H11FO5 | Mol. Weight: 182.05905 | logP: -2.2442 |
HBD: 4 | HBA: 5 | |
#Rotatable Bonds: 1 | TPSA: 90.15 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Acyl Substitution | GLU 351 | A | 12.45 | 11.89 | Hemiacetal |
Binding Affinity |
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