PDB Entry (1oin)
PDB ID: 1oin Resolution: 2.15 Å Exp. Method: X-RAY DIFFRACTION
PMID: 14624580 DOI: 10.1021/JA036833H
Protein
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
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
-