Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-GalNAc derived inhibitor (3GW and 4GW)

Structure

x-ray diffraction · resolution 1.75 · 1 distinct chain · 33% helix, 19% strand (DSSP).

Ligands and binding sites

• 4GW · 5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate) · ligand · 2 copies · chains A, B
• 3GW · 5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-deoxy-alpha-D-galactosyl)-diphosphate · ligand · chains B
• MN · Manganese (II) ion · metal · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 3 copies · chains A, B
• GOL · Glycerol · additive · 2 copies · chains A, B

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

Pockets

4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2802 Ų buried · 39 hydrogen bonds · protein-protein

Compared structures

• 3V0N · Crystal structure of the fucosylgalactoside alpha N- acetylgalactosaminyltransferase… · the same entry in another collection · chain A against A, TM-score 1.00
• P16442 · AlphaFold monomer V2.0 prediction for histo-blood group abo system transferase (P16442) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 P16442
• Elsewhere: RCSB PDB 3V0N · PDBe 3V0N · UniProt P16442