› 3ot3

X-ray diffraction
1.44Å resolution

X-ray crystal structure of compound 22k bound to human Chk1 kinase domain

Released:
DOI: 10.2210/pdb3ot3/pdb
PDB entry 3ot3 coloured by chain, front view.
PDB entry 3ot3 coloured by chain, side view.
PDB entry 3ot3 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: a template-based approach--part 2.
Labroli M, Paruch K, Dwyer MP, Alvarez C, Keertikar K, Poker C, Rossman R, Duca JS, Fischmann TO, Madison V, Parry D, Davis N, Seghezzi W, Wiswell D, Guzi TJ
Bioorg Med Chem Lett 21 471-4 (2011)
PMID: 21094607

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-127093 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase Chk1 Chain: A
Molecule details ›
Chain: A
Length: 273 amino acids
Theoretical weight: 31.46 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O14757 (Residues: 2-274; Coverage: 57%)
Gene names: CHEK1, CHK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 22K 1 x 22K
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-BM
Spacegroup: P21
Unit cell:
a: 44.83Å b: 65.78Å c: 57.72Å
α: 90° β: 94.41° γ: 90°
R-values:
R R work R free
0.185 0.185 0.202
Expression system: Spodoptera frugiperda

Quick links

Citations

4 review citations

Progress of the synthesis of condensed pyrazole derivatives (from 2010 to mid-2013).
Li et al. (2014)
3 more

3 mentions without citation

DNA repair targeted therapy: The past or future of cancer treatment?
Gavande et al. (2016)
2 more