Endothiapepsin in complex with an azepin derivative

Structure

x-ray diffraction · 1 distinct chain · 11% helix, 45% strand (DSSP).

Ligands and binding sites

• NC8 · (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium · ligand · chains A
• NC9 · (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium · ligand · chains A
• Z82 · 4-bromobenzoic acid · ligand · chains A
• SO4 · Sulfate ion · ion · chains A
• CL · Chloride ion · ion · chains A
• DMS · Dimethyl sulfoxide · additive · 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: 1 disulfide (disulfide).

Compared structures

• 3T6I · Endothiapepsin in complex with an azepin derivative · 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 3T6I · PDBe 3T6I · UniProt P11838