› 3ot8

X-ray diffraction
1.65Å resolution

X-ray crystal structure of compound 17r bound to human Chk1 kinase domain

Released:
DOI: 10.2210/pdb3ot8/pdb
PDB entry 3ot8 coloured by chain, front view.
PDB entry 3ot8 coloured by chain, side view.
PDB entry 3ot8 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 1.
Dwyer MP, Paruch K, Labroli M, Alvarez C, Keertikar KM, Poker C, Rossman R, Fischmann TO, Duca JS, Madison V, Parry D, Davis N, Seghezzi W, Wiswell D, Guzi TJ
Bioorg Med Chem Lett 21 467-70 (2011)
PMID: 21094608

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

2 bound ligands:
Ligand MI5 1 x MI5
Ligand GOL 3 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CHESS BEAMLINE A1
Spacegroup: P21
Unit cell:
a: 44.78Å b: 65.63Å c: 57.64Å
α: 90° β: 94.78° γ: 90°
R-values:
R R work R free
0.179 0.179 0.202
Expression system: Spodoptera frugiperda

Quick links

Citations

5 review citations

Structure-based design, discovery and development of checkpoint kinase inhibitors as potential anticancer therapies.
Matthews et al. (2013)
4 more

1 mention without citation

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations.
Cuzzolin et al. (2015)