› 2wmr

X-ray diffraction
2.43Å resolution

Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors

Released:
DOI: 10.2210/pdb2wmr/pdb
PDB entry 2wmr coloured by chain, front view.
PDB entry 2wmr coloured by chain, side view.
PDB entry 2wmr coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of inhibitors of checkpoint kinase 1 through template screening.
Matthews TP, Klair S, Burns S, Boxall K, Cherry M, Fisher M, Westwood IM, Walton MI, McHardy T, Cheung KM, Van Montfort R, Williams D, Aherne GW, Garrett MD, Reader J, Collins I
J Med Chem 52 4810-9 (2009)
PMID: 19572549

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: 289 amino acids
Theoretical weight: 33.04 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O14757 (Residues: 1-289; Coverage: 61%)
Gene names: CHEK1, CHK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P21
Unit cell:
a: 44.78Å b: 65.25Å c: 54.24Å
α: 90° β: 101.89° γ: 90°
R-values:
R R work R free
0.211 0.208 0.26
Expression system: Spodoptera frugiperda

Quick links

Citations

6 review citations

Structural biology in fragment-based drug design.
Murray et al. (2010)
5 more

1 mention without citation

Discovery of novel checkpoint kinase 1 inhibitors by virtual screening based on multiple crystal structures.
Li et al. (2011)