› 3tki

X-ray diffraction
1.6Å resolution

Crystal structure of Chk1 in complex with inhibitor S25

Released:
DOI: 10.2210/pdb3tki/pdb
PDB entry 3tki coloured by chain, front view.
PDB entry 3tki coloured by chain, side view.
PDB entry 3tki coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates.
Dudkin VY, Rickert K, Kreatsoulas C, Wang C, Arrington KL, Fraley ME, Hartman GD, Yan Y, Ikuta M, Stirdivant SM, Drakas RA, Walsh ES, Hamilton K, Buser CA, Lobell RB, Sepp-Lorenzino L
Bioorg Med Chem Lett 22 2609-12 (2012)
PMID: 22374217

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: 323 amino acids
Theoretical weight: 36.92 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O14757 (Residues: 1-307; Coverage: 65%)
Gene names: CHEK1, CHK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand SO4 1 x SO4
Ligand S25 1 x S25
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007
Spacegroup: P21
Unit cell:
a: 45Å b: 65.24Å c: 57.91Å
α: 90° β: 94.53° γ: 90°
R-values:
R R work R free
0.188 0.186 0.212
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

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

3 mentions 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)
2 more