Crystal structure of cathepsin S in complex with a zinc mediated non-covalent arylaminoethyl amide

Structure

x-ray diffraction · 1 distinct chain · 29% helix, 24% strand (DSSP).

Ligands and binding sites

• GNQ · N-[(1R)-1-[(benzylsulfonyl)methyl]-2-{[(1S)-1-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide · ligand · 2 copies · chains B, A
• ZN · Zinc ion · metal · 6 copies · chains B, A
• CL · Chloride ion · ion · 2 copies · chains B, A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• B–A · 773 Ų buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

• 2HH5 · Crystal Structure of Cathepsin S in complex with a Zinc mediated non-covalent… · 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 2HH5 · PDBe 2HH5 · UniProt P25774