Crystallographic analysis of the polysialic acid O- acetyltransferase oatwy

Structure

x-ray diffraction · 3 distinct chains · 4% helix, 43% strand (DSSP).

Ligands and binding sites

• SOP · [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxopropyl)thio]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate · ligand · 2 copies · chains A, C, B
• EDO · 1,2-ethanediol · additive · 13 copies · chains A, C, B
• ACT · Acetate ion · additive · 3 copies · chains B, C, A

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

Pockets

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

Interfaces

3 interfaces between chains.

• A–C · 1009 Ų buried · 12 hydrogen bonds · protein-protein
• A–B · 1003 Ų buried · 13 hydrogen bonds · protein-protein
• B–C · 968 Ų buried · 14 hydrogen bonds · protein-protein

Compared structures

• 2WLG · Crystallographic analysis of the polysialic acid O-acetyltransferase OatWY · the same entry in another collection · chain A against A, TM-score 1.00
• Q93S40 · AlphaFold monomer V2.0 prediction for polysialic acid O-acetyltransferase (Q93S40) · 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 Q93S40
• Elsewhere: RCSB PDB 2WLG · PDBe 2WLG · UniProt Q93S40