› 4bdg

X-ray diffraction
2.84Å resolution

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

Released:
DOI: 10.2210/pdb4bdg/pdb
PDB entry 4bdg coloured by chain, front view.
PDB entry 4bdg coloured by chain, side view.
PDB entry 4bdg 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

4 bound ligands:
Ligand P3J 1 x P3J
Ligand NO3 1 x NO3
Ligand EDO 1 x EDO
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P3221
Unit cell:
a: 90.57Å b: 90.57Å c: 92.67Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.188 0.186 0.227
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

1 mention without citation

Fragment-based screening maps inhibitor interactions in the ATP-binding site of checkpoint kinase 2.
Silva-Santisteban et al. (2013)