› 6hgy

X-ray diffraction
2.2Å resolution

CRYSTAL STRUCTURE OF CATHEPSIN K WITH N-DESMETHYL THALASSOSPIRAMIDE C

Released:
DOI: 10.2210/pdb6hgy/pdb
PDB entry 6hgy coloured by chain, front view.
PDB entry 6hgy coloured by chain, side view.
PDB entry 6hgy coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Total Synthesis of Covalent Cysteine Protease Inhibitor N-Desmethyl Thalassospiramide C and Crystallographic Evidence for Its Mode of Action.
Fournier J, Chen K, Mailyan AK, Jackson JJ, Buckman BO, Emayan K, Yuan S, Rajagopalan R, Misialek S, Adler M, Blaesse M, Griessner A, Zakarian A
Org Lett 21 508-512 (2019)
PMID: 30628449

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

Ligands and Environments

1 bound ligand:
Ligand G4B 1 x G4B
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P21
Unit cell:
a: 45.56Å b: 44.884Å c: 49.99Å
α: 90° β: 115.91° γ: 90°
R-values:
R R work R free
0.256 0.25 0.31
Expression system: Escherichia coli

Quick links

Citations

1 mention without citation

Structure determinants defining the specificity of papain-like cysteine proteases.
Petushkova et al. (2022)