› 4acm

X-ray diffraction
1.63Å resolution

CDK2 IN COMPLEX WITH 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}-PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE

Released:
DOI: 10.2210/pdb4acm/pdb
PDB entry 4acm coloured by chain, front view.
PDB entry 4acm coloured by chain, side view.
PDB entry 4acm coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of novel potent and highly selective glycogen synthase kinase-3β (GSK3β) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines.
Berg S, Bergh M, Hellberg S, Högdin K, Lo-Alfredsson Y, Söderman P, von Berg S, Weigelt T, Ormö M, Xue Y, Tucker J, Neelissen J, Jerning E, Nilsson Y, Bhat R
J Med Chem 55 9107-19 (2012)
PMID: 22489897

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150313 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cyclin-dependent kinase 2 Chain: A
Molecule details ›
Chain: A
Length: 299 amino acids
Theoretical weight: 34 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P24941 (Residues: 1-298; Coverage: 100%)
Gene names: CDK2, CDKN2
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand GOL 2 x GOL
Ligand 7YG 1 x 7YG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: P212121
Unit cell:
a: 53.43Å b: 71.81Å c: 72.04Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.185 0.184 0.218
Expression system: Spodoptera frugiperda

Quick links

Citations

10 review citations

Glycogen Synthase Kinase-3 (GSK-3)-Targeted Therapy and Imaging.
Pandey et al. (2016)
9 more

4 mentions without citation

Pharmacophore modeling and in silico toxicity assessment of potential anticancer agents from African medicinal plants.
Ntie-Kang et al. (2016)
3 more