PDB Entry (3wy2)
PDB ID: 3wy2 Resolution: 1.47 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26057678 DOI: 10.1107/S139900471500721X
Protein
Protein Name: Alpha-glucosidase
Uniprot ID/ACC: H3K096 (H3K096_9GAMM) Organism: Halomonas sp. H11
Gene Symbol: aglA Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   beta-D-glucose
Canonical SMILES:   OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O
Standard InChI:   InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
HET Code:   BGC PubChem:   64689
DrugBank:   DB02379 ChEMBL:   CHEMBL1614854
Molecular Formula:   C6H12O6 Mol. Weight:   180.06339 logP:   -3.2214
HBD:   5 HBA:   6
#Rotatable Bonds:   1 TPSA:   110.38
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Acyl Substitution ASP 202 A 11.43 3.28 Hemiacetal
Binding Affinity
-