› 3iej

X-ray diffraction
2.18Å resolution

Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements

Released:
DOI: 10.2210/pdb3iej/pdb
PDB entry 3iej coloured by chain, front view.
PDB entry 3iej coloured by chain, side view.
PDB entry 3iej coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements.
Ameriks MK, Axe FU, Bembenek SD, Edwards JP, Gu Y, Karlsson L, Randal M, Sun S, Thurmond RL, Zhu J
Bioorg Med Chem Lett 19 6131-4 (2009)
PMID: 19773165

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: 222 amino acids
Theoretical weight: 24.43 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P25774 (Residues: 115-331; Coverage: 69%)
Gene name: CTSS
Sequence domains: Papain family cysteine protease
Structure domains: Cysteine proteinases

Ligands and Environments

1 bound ligand:
Ligand 599 2 x 599
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-C
Spacegroup: C2
Unit cell:
a: 113.264Å b: 37.192Å c: 105.863Å
α: 90° β: 108.59° γ: 90°
R-values:
R R work R free
0.191 0.187 0.263
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Cathepsin S inhibitors: 2004-2010.
Lee-Dutra et al. (2011)
5 other articles

4 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)
3 more