› 2x8i

X-ray diffraction
1.92Å resolution

Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration

Released:
DOI: 10.2210/pdb2x8i/pdb
PDB entry 2x8i coloured by chain, front view.
PDB entry 2x8i coloured by chain, side view.
PDB entry 2x8i coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a novel class of triazolones as checkpoint kinase inhibitors--hit to lead exploration.
Oza V, Ashwell S, Brassil P, Breed J, Deng C, Ezhuthachan J, Haye H, Horn C, Janetka J, Lyne P, Newcombe N, Otterbien L, Pass M, Read J, Roswell S, Su M, Toader D, Yu D, Yu Y, Valentine A, Webborn P, White A, Zabludoff S, Zheng X
Bioorg Med Chem Lett 20 5133-8 (2010)
PMID: 20673630

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

3 bound ligands:
Ligand X8I 1 x X8I
Ligand SO4 2 x SO4
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: EMBL/DESY, HAMBURG BEAMLINE X13
Spacegroup: P212121
Unit cell:
a: 41.255Å b: 70.9Å c: 104.241Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.189 0.188 0.224
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