Hypocrea jecorina CEL7A in complex with (R)-dihydroxy-phenanthrenolol

Structure

x-ray diffraction · 1 distinct chain · 13% helix, 36% strand (DSSP).

Ligands and binding sites

• XX6 · 2-{[(2R)-2-hydroxy-3-(9-phenanthryloxy)propyl]amino}propane-1,3-diol · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
• CO · Cobalt (II) ion · metal · 2 copies · chains A
• GOL · Glycerol · additive · chains A

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

Pockets

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

Modifications

Observed in the structure: 10 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, cyclization).

Compared structures

• 2V3I · Hypocrea jecorina Cel7A in complex with (R)-dihydroxy-phenanthrenolol · the same entry in another collection · chain A against A, TM-score 1.00
• P62694 · AlphaFold monomer V2.0 prediction for exoglucanase 1 (P62694) · 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 P62694
• Elsewhere: RCSB PDB 2V3I · PDBe 2V3I · UniProt P62694