Endothiapepsin in complex with fragment 177 and a derivative thereof

Structure

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

Ligands and binding sites

• 7B2 · 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7, 11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde · ligand · chains A
• 7B4 · 4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine · ligand · chains A
• GOL · Glycerol · additive · 4 copies · chains A
• DMS · Dimethyl sulfoxide · additive · 2 copies · chains A
• ACT · Acetate ion · additive · 2 copies · chains A
• TFA · trifluoroacetic acid · 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

• 5LWS · Endothiapepsin in complex with fragment 177 and a derivative thereof · 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 5LWS · PDBe 5LWS · UniProt P11838