› 1au2

X-ray diffraction
2.6Å resolution

CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PROPANONE INHIBITOR

Released:
DOI: 10.2210/pdb1au2/pdb
PDB entry 1au2 coloured by chain, front view.
PDB entry 1au2 coloured by chain, side view.
PDB entry 1au2 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure and Design of Potent and Selective Cathepsin K Inhibitors
Yamashita DS, Smith WW, Zhao B, Janson CA, Tomaszek TA, Bossard MJ, Levy MA, Oh H-J, Carr TJ, Thompson SK, Ijames CF, Carr SA, Mcqueney M, D'Alessio KJ, Amegadzie BY, Hanning CR, Abdel-Meguid S, Desjarlais RL, Gleason JG, Veber DF
J. Am. Chem. Soc. 119 11351-11352 (1997)

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: 215 amino acids
Theoretical weight: 23.52 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P43235 (Residues: 115-329; Coverage: 69%)
Gene names: CTSK, CTSO, CTSO2
Sequence domains: Papain family cysteine protease
Structure domains: Cysteine proteinases

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: SIEMENS
Spacegroup: P43212
Unit cell:
a: 58.24Å b: 58.24Å c: 131.7Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.24 0.24 0.333
Expression system: Spodoptera frugiperda

Quick links

Citations

1 mention without citation

Effective Estimation of Ligand-Binding Affinity Using Biased Sampling Method.
Ngo et al. (2019)