PDB Entry (1uws)
PDB ID: 1uws Resolution: 1.95 Å Exp. Method: X-RAY DIFFRACTION
PMID: 15147194 DOI: 10.1021/bi049666m
Protein
Protein Name: Beta-galactosidase
Uniprot ID/ACC: P22498 (BGAL_SACS2) Organism: Saccharolobus solfataricus (strain ATCC 35092 / DSM 1617 / JCM 11322 / P2) (Sulfolobus solfataricus)
Gene Symbol: lacS Gene ID: 44128742
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 387 A 12.14 12.44 Hemiacetal
Binding Affinity
-