› 6yyp

X-ray diffraction
2.05Å resolution

Structure of Cathepsin S in complex with Compound 2

Released:
DOI: 10.2210/pdb6yyp/pdb
PDB entry 6yyp coloured by chain, front view.
PDB entry 6yyp coloured by chain, side view.
PDB entry 6yyp coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
Schade M, Merla B, Lesch B, Wagener M, Timmermanns S, Pletinckx K, Hertrampf T
J Med Chem 63 11801-11808 (2020)
PMID: 32880457

Function and Biology Details

Reaction catalysed: 
Similar to cathepsin L, but with much less activity on Z-Phe-Arg-|-NHMec, and more activity on the Z-Val-Val-Arg-|- compound.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150576 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cathepsin S Chains: AAA, BBB
Molecule details ›
Chains: AAA, BBB
Length: 225 amino acids
Theoretical weight: 25.12 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P25774 (Residues: 113-331; Coverage: 70%)
Gene name: CTSS
Sequence domains: Papain family cysteine protease

Ligands and Environments

4 bound ligands:
Ligand ACT 6 x ACT
Ligand Q1H 1 x Q1H
Ligand SIN 1 x SIN
Ligand MLA 2 x MLA
1 modified residue:
Ligand CSO 2 x CSO

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: R32
Unit cell:
a: 118.689Å b: 118.689Å c: 205.586Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.144 0.142 0.188
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Fragment-to-Lead Medicinal Chemistry Publications in 2020.
de Esch et al. (2022)
2 other articles