Hypocrea jecorina CEL6A D221A mutant soaked with 6-chloro-4- methylumbelliferyl-beta-cellobioside

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 12% strand (DSSP).

Ligands and binding sites

• XZZ · 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one · ligand · 2 copies · chains A, B
• MAN · alpha-D-mannopyranose · sugar · 15 copies · chains A, B
• BGC · beta-D-glucopyranose · sugar · 5 copies · chains A, B
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 66 Ų buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 19 glycan, 4 disulfide (O-glycosylation, disulfide, N-glycosylation).

Compared structures

• 4AU0 · Hypocrea jecorina Cel6A D221A mutant soaked with 6-chloro-4… · the same entry in another collection · chain A against A, TM-score 1.00
• P07987 · AlphaFold monomer V2.0 prediction for exoglucanase 2 (P07987) · 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 P07987
• Elsewhere: RCSB PDB 4AU0 · PDBe 4AU0 · UniProt P07987