› 5j94

X-ray diffraction
2.22Å resolution

Human cathepsin K mutant C25S in complex with the allosteric effector NSC13345

Released:
DOI: 10.2210/pdb5j94/pdb
PDB entry 5j94 coloured by chain, front view.
PDB entry 5j94 coloured by chain, side view.
PDB entry 5j94 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A novel allosteric mechanism in the cysteine peptidase cathepsin K discovered by computational methods.
Novinec M, Korenč M, Caflisch A, Ranganathan R, Lenarčič B, Baici A
Nat Commun 5 3287 (2014)
PMID: 24518821

Function and Biology Details

Reaction catalysed: 
Broad proteolytic activity. With small-molecule substrates and inhibitors, the major determinant of specificity is P2, which is preferably Leu, Met > Phe, and not Arg.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-154996 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cathepsin K Chain: A
Molecule details ›
Chain: A
Length: 223 amino acids
Theoretical weight: 24.54 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P43235 (Residues: 107-329; Coverage: 71%)
Gene names: CTSK, CTSO, CTSO2
Sequence domains: Papain family cysteine protease
Structure domains: Cysteine proteinases

Ligands and Environments

2 bound ligands:
Ligand 1XF 1 x 1XF
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BRUKER AXS MICROSTAR
Spacegroup: P212121
Unit cell:
a: 49.345Å b: 56.101Å c: 74.556Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.213 0.212 0.234
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

11 review citations

Calpain research for drug discovery: challenges and potential.
Ono et al. (2016)
10 more

4 mentions without citation

Drug Sequestration in Lysosomes as One of the Mechanisms of Chemoresistance of Cancer Cells and the Possibilities of Its Inhibition.
Hraběta et al. (2020)
3 more