Crystal structure of D412N nucleophile mutant CJAGD31B (alpha- transglucosylase from glycoside hydrolase family 31) in complex with unreacted alpha cyclophellitol cyclosulfate probe ME647

Structure

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

Ligands and binding sites

• 94E · (3~{A}~{R},4~{R},5~{S},6~{R},7~{R},7~{A}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{A},4,5,6,7, 7~{A}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol · ligand · chains A
• OXL · Oxalate ion · ligand · chains A
• SO4 · Sulfate ion · ion · 8 copies · chains A
• EDO · 1,2-ethanediol · additive · 12 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

• 5NPC · Crystal Structure of D412N nucleophile mutant cjAgd31B (alpha-transglucosylase from… · 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 5NPC · PDBe 5NPC · UniProt B3PEE6