› 2r6n

X-ray diffraction
1.95Å resolution

Crystal structure of a pyrrolopyrimidine inhibitor in complex with human Cathepsin K

Released:
DOI: 10.2210/pdb2r6n/pdb
PDB entry 2r6n coloured by chain, front view.
PDB entry 2r6n coloured by chain, side view.
PDB entry 2r6n coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Novel scaffold for cathepsin K inhibitors.
Teno N, Miyake T, Ehara T, Irie O, Sakaki J, Ohmori O, Gunji H, Matsuura N, Masuya K, Hitomi Y, Nonomura K, Horiuchi M, Gohda K, Iwasaki A, Umemura I, Tada S, Kometani M, Iwasaki G, Cowan-Jacob SW, Missbach M, Lattmann R, Betschart C
Bioorg Med Chem Lett 17 6096-100 (2007)
PMID: 17911019

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 domain:

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: 217 amino acids
Theoretical weight: 23.74 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P43235 (Residues: 113-329; Coverage: 69%)
Gene names: CTSK, CTSO, CTSO2
Sequence domains: Papain family cysteine protease
Structure domains: Cysteine proteinases

Ligands and Environments

1 bound ligand:
Ligand CKE 1 x CKE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ENRAF-NONIUS FR591
Spacegroup: P61
Unit cell:
a: 62.4Å b: 62.4Å c: 121.8Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.156 0.156 0.184
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

Nitrile-containing pharmaceuticals: efficacious roles of the nitrile pharmacophore.
Fleming et al. (2010)
2 more