› 3ovx

X-ray diffraction
1.49Å resolution

Cathepsin S in complex with a covalent inhibitor with an aldehyde warhead

Released:
DOI: 10.2210/pdb3ovx/pdb
PDB entry 3ovx coloured by chain, front view.
PDB entry 3ovx coloured by chain, side view.
PDB entry 3ovx coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.
Cai J, Robinson J, Belshaw S, Everett K, Fradera X, van Zeeland M, van Berkom L, van Rijnsbergen P, Popplestone L, Baugh M, Dempster M, Bruin J, Hamilton W, Kinghorn E, Westwood P, Kerr J, Rankovic Z, Arbuckle W, Bennett DJ, Jones PS, Long C, Martin I, Uitdehaag JC, Meulemans T
Bioorg Med Chem Lett 20 6890-4 (2010)
PMID: 21030256

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:
monomeric (preferred)
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: 218 amino acids
Theoretical weight: 24.12 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: P25774 (Residues: 114-331; Coverage: 69%)
Gene name: CTSS
Sequence domains: Papain family cysteine protease
Structure domains: Cysteine proteinases

Ligands and Environments

2 bound ligands:
Ligand O64 2 x O64
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P4122
Unit cell:
a: 85.545Å b: 85.545Å c: 150.571Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.202 0.2 0.226
Expression system: Not provided

Quick links

Citations

1 review citation

New drug design with covalent modifiers.
Adeniyi et al. (2016)
5 other articles

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