Cocktail experiment a: fragments 63, 267, and 291 in complex with endothiapepsin

Structure

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

Ligands and binding sites

• F91 · N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine · ligand · 2 copies · chains A
• 47V · 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide · ligand · chains A
• F63 · N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine · ligand · chains A
• DMS · Dimethyl sulfoxide · additive · 6 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: 1 disulfide (disulfide).

Compared structures

• 5MB0 · Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin · 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 5MB0 · PDBe 5MB0 · UniProt P11838