PDB Entry (4ptw)
PDB ID: 4ptw Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25173693 DOI: 10.1007/s00253-014-6015-x
Protein
Protein Name: Beta-glucosidase
Uniprot ID/ACC: B8CYA8 (B8CYA8_HALOH) Organism: Halothermothrix orenii (strain H 168 / OCM 544 / DSM 9562)
Gene Symbol: Hore_15280 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 354 A 10.37 9.71 Hemiacetal
Binding Affinity
-