› 4jik

X-ray diffraction
1.9Å resolution

X-RAY Crystal structure of compound 22a (R)-2-(4-chlorophenyl)-8-(piperidin-3-ylamino)imidazo[1,2-c]pyrimidine-5-carboxamide bound to human chk1 kinase domain

Released:
DOI: 10.2210/pdb4jik/pdb
PDB entry 4jik coloured by chain, front view.
PDB entry 4jik coloured by chain, side view.
PDB entry 4jik coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Potency switch between CHK1 and MK2: discovery of imidazo[1,2-a]pyrazine- and imidazo[1,2-c]pyrimidine-based kinase inhibitors.
Meng Z, Ciavarri JP, McRiner A, Zhao Y, Zhao L, Reddy PA, Zhang X, Fischmann TO, Whitehurst C, Arshad Siddiqui M
Bioorg Med Chem Lett 23 2863-7 (2013)
PMID: 23587425

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: 273 amino acids
Theoretical weight: 31.46 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O14757 (Residues: 2-274; Coverage: 57%)
Gene names: CHEK1, CHK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P21
Unit cell:
a: 45.11Å b: 65.9Å c: 54.76Å
α: 90° β: 102.74° γ: 90°
R-values:
R R work R free
0.211 0.211 0.237
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Targeting Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MAPKAPK2, MK2): Medicinal Chemistry Efforts To Lead Small Molecule Inhibitors to Clinical Trials.
Fiore et al. (2016)
1 more