› 2op3

X-ray diffraction
1.6Å resolution

The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method

Released:
DOI: 10.2210/pdb2op3/pdb
PDB entry 2op3 coloured by chain, front view.
PDB entry 2op3 coloured by chain, side view.
PDB entry 2op3 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Characterization and optimization of selective, nonpeptidic inhibitors of cathepsin S with an unprecedented binding mode.
Inagaki H, Tsuruoka H, Hornsby M, Lesley SA, Spraggon G, Ellman JA
J Med Chem 50 2693-9 (2007)
PMID: 17469812

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 domain:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo tetramer
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-150575 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cathepsin S Chains: A, B
Molecule details ›
Chains: A, B
Length: 220 amino acids
Theoretical weight: 24.39 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P25774 (Residues: 112-331; Coverage: 70%)
Gene name: CTSS
Sequence domains: Papain family cysteine protease
Structure domains: Cysteine proteinases

Ligands and Environments

3 bound ligands:
Ligand SO4 1 x SO4
Ligand TF5 2 x TF5
Ligand PEU 1 x PEU
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P4122
Unit cell:
a: 85.384Å b: 85.384Å c: 151.2Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.159 0.158 0.181
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

Emerging principles in protease-based drug discovery.
Drag et al. (2010)
2 more

2 mentions without citation

Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3.
He et al. (2019)
1 more