› 2xm8

X-ray diffraction
3.4Å resolution

Co-crystal structure of a small molecule inhibitor bound to the kinase domain of Chk2

Released:
DOI: 10.2210/pdb2xm8/pdb
PDB entry 2xm8 coloured by chain, front view.
PDB entry 2xm8 coloured by chain, side view.
PDB entry 2xm8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design of potent and selective 2-(quinazolin-2-yl)phenol inhibitors of checkpoint kinase 2.
Caldwell JJ, Welsh EJ, Matijssen C, Anderson VE, Antoni L, Boxall K, Urban F, Hayes A, Raynaud FI, Rigoreau LJ, Raynham T, Aherne GW, Pearl LH, Oliver AW, Garrett MD, Collins I
J Med Chem 54 580-90 (2011)
PMID: 21186793

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
UniProt:
  • Canonical: O96017 (Residues: 210-531; Coverage: 59%)
Gene names: CDS1, CHEK2, CHK2, RAD53
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand B4W 1 x B4W
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-2
Spacegroup: P3221
Unit cell:
a: 90.11Å b: 90.11Å c: 91.07Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.266 0.263 0.323
Expression system: Escherichia coli

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Citations

11 review citations

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Gavande et al. (2016)
10 more

1 mention without citation

Autophagy and Apoptosis Specific Knowledgebases-guided Systems Pharmacology Drug Research.
Fan et al. (2019)