Crystal structure of human alpha-galactosidase a in complex with alpha-galactose configured cyclosulfate ME776

Structure

x-ray diffraction · 2 distinct chains · 31% helix, 25% strand (DSSP).

Ligands and binding sites

• HF8 · [(1~{S},2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate · ligand · 2 copies · chains A, B
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 12 copies · chains A, B
• BMA · beta-D-mannopyranose · sugar · 4 copies
• MAN · alpha-D-mannopyranose · sugar · 3 copies · chains B
• SO4 · Sulfate ion · ion · 6 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 18 copies · chains A, B
• ACT · Acetate ion · additive · 4 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 997 Ų buried · 16 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 10 disulfide, 6 glycan, 2 covalent (disulfide, N-glycosylation, covalent ligand).

Compared structures

• 6IBM · Crystal structure of human alpha-galactosidase A in complex with alpha-galactose… · the same entry in another collection · chain B against B, TM-score 1.00
• P06280 · AlphaFold monomer V2.0 prediction for alpha-galactosidase a (P06280) · a predicted model of the same protein · chain A against A, TM-score 1.00

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P06280
• Elsewhere: RCSB PDB 6IBM · PDBe 6IBM · UniProt P06280