Human cathepsin S with inhibitor cra-27566

Structure

x-ray diffraction · 2 distinct chains · 29% helix, 24% strand (DSSP).

Ligands and binding sites

• CRL · N-{(1R)-2-[(4-cyano-1,1-dioxidotetrahydro-2H-thiopyran-4-yl)amino]-2-oxo-1-[(trimethylsilyl)methyl]ethyl}morpholine-4-carboxamide · ligand · 2 copies · chains A, B

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.

Interfaces

1 interface between chains.

• A–B · 736 Ų buried · 6 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide, 2 covalent (disulfide, covalent ligand).

Compared structures

• 2FUD · Human Cathepsin S with Inhibitor CRA-27566 · the same entry in another collection · chain A against A, TM-score 1.00
• P25774 · AlphaFold monomer V2.0 prediction for cathepsin S (P25774) · a predicted model of the same protein · chain B 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 P25774
• Elsewhere: RCSB PDB 2FUD · PDBe 2FUD · UniProt P25774