› 5qc4

X-ray diffraction
2Å resolution

Crystal structure of human Cathepsin-S with bound ligand

Released:
DOI: 10.2210/pdb5qc4/pdb
PDB entry 5qc4 coloured by chain, front view.
PDB entry 5qc4 coloured by chain, side view.
PDB entry 5qc4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Thioether acetamides as P3 binding elements for tetrahydropyrido-pyrazole cathepsin S inhibitors.
Wiener DK, Lee-Dutra A, Bembenek S, Nguyen S, Thurmond RL, Sun S, Karlsson L, Grice CA, Jones TK, Edwards JP
Bioorg Med Chem Lett 20 2379-82 (2010)
PMID: 20188543

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: 223 amino acids
Theoretical weight: 24.52 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P25774 (Residues: 114-331; Coverage: 69%)
Gene name: CTSS
Sequence domains: Papain family cysteine protease
Structure domains: Cysteine proteinases

Ligands and Environments

1 bound ligand:
Ligand BC7 2 x BC7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P1
Unit cell:
a: 37.02Å b: 52.97Å c: 58.58Å
α: 70.75° β: 71.79° γ: 73.21°
R-values:
R R work R free
0.155 0.152 0.21
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Cathepsin S inhibitors: 2004-2010.
Lee-Dutra et al. (2011)
1 more

1 mention without citation

Benchmarking ensemble docking methods in D3R Grand Challenge 4.
Gan et al. (2022)