› 2yex

X-ray diffraction
1.3Å resolution

Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors

Released:
DOI: 10.2210/pdb2yex/pdb
PDB entry 2yex coloured by chain, front view.
PDB entry 2yex coloured by chain, side view.
PDB entry 2yex coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors.
Oza V, Ashwell S, Brassil P, Breed J, Ezhuthachan J, Deng C, Grondine M, Horn C, Liu D, Lyne P, Newcombe N, Pass M, Read J, Su M, Toader D, Yu D, Yu Y, Zabludoff S
Bioorg Med Chem Lett 22 2330-7 (2012)
PMID: 22342147

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: 276 amino acids
Theoretical weight: 31.84 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O14757 (Residues: 1-276; Coverage: 58%)
Gene names: CHEK1, CHK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand GOL 7 x GOL
Ligand YEX 1 x YEX
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: P212121
Unit cell:
a: 41.352Å b: 70.77Å c: 104.327Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.135 0.134 0.164
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

7 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)
6 more