Crystal structure of endothiapepsin-NAT17-347147 complex

Structure

x-ray diffraction · 1 distinct chain · 12% helix, 45% strand (DSSP).

Ligands and binding sites

• D9D · (1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol · ligand · 2 copies · chains A
• EDO · 1,2-ethanediol · additive · 2 copies · chains A
• GOL · Glycerol · additive · chains A
• DMS · Dimethyl sulfoxide · additive · chains A
• ACT · Acetate ion · 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: 1 disulfide (disulfide).

Compared structures

• 5QBL · Crystal structure of Endothiapepsin-NAT17-347147 complex · the same entry in another collection · chain A against A, TM-score 1.00
• P11838 · AlphaFold monomer V2.0 prediction for endothiapepsin (P11838) · 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 P11838
• Elsewhere: RCSB PDB 5QBL · PDBe 5QBL · UniProt P11838