Crystal structure of CJAGD31B (alpha-transglucosylase from glycoside hydrolase family 31) in complex with beta cyclophellitol aziridine probe KY358

Structure

x-ray diffraction · 1 distinct chain · 21% helix, 33% strand (DSSP).

Ligands and binding sites

• 948 · (1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol · ligand · chains A
• OXL · Oxalate ion · ligand · chains A
• SO4 · Sulfate ion · ion · 6 copies · chains A
• EDO · 1,2-ethanediol · additive · 2 copies · chains A
• PG4 · Tetraethylene glycol · additive · chains A

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

Pockets

6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

• 5NPE · Crystal Structure of cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31)… · the same entry in another collection · chain A against A, TM-score 1.00
• B3PEE6 · AlphaFold monomer V2.0 prediction for oligosaccharide 4-alpha-D- glucosyltransferase… · a predicted model of the same protein · chain A 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 B3PEE6
• Elsewhere: RCSB PDB 5NPE · PDBe 5NPE · UniProt B3PEE6