› 4bdj

X-ray diffraction
3.01Å resolution

Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)

Released:
DOI: 10.2210/pdb4bdj/pdb
PDB entry 4bdj coloured by chain, front view.
PDB entry 4bdj coloured by chain, side view.
PDB entry 4bdj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-based screening maps inhibitor interactions in the ATP-binding site of checkpoint kinase 2.
Silva-Santisteban MC, Westwood IM, Boxall K, Brown N, Peacock S, McAndrew C, Barrie E, Richards M, Mirza A, Oliver AW, Burke R, Hoelder S, Jones K, Aherne GW, Blagg J, Collins I, Garrett MD, van Montfort RL
PLoS One 8 e65689 (2013)
PMID: 23776527

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-132134 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase Chk2 Chain: A
Molecule details ›
Chain: A
Length: 329 amino acids
Theoretical weight: 37.11 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O96017 (Residues: 210-531; Coverage: 59%)
Gene names: CDS1, CHEK2, CHK2, RAD53
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand Z2M 1 x Z2M
Ligand NO3 1 x NO3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I24
Spacegroup: P3221
Unit cell:
a: 90.93Å b: 90.93Å c: 92.13Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.179 0.177 0.215
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Structure-based drug design: aiming for a perfect fit.
van Montfort et al. (2017)
1 more

2 mentions without citation

Structure-activity relationships of fraxamoside as an unusual xanthine oxidase inhibitor.
Vitale et al. (2017)
1 more