› 1w8c

X-ray diffraction
2.05Å resolution

CO-CRYSTAL STRUCTURE OF 6-CYCLOHEXYLMETHOXY-8-ISOPROPYL-9H-PURIN-2- YLAMINE AND MONOMERIC CDK2

Released:
DOI: 10.2210/pdb1w8c/pdb
PDB entry 1w8c coloured by chain, front view.
PDB entry 1w8c coloured by chain, side view.
PDB entry 1w8c coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
8-Substituted O(6)-cyclohexylmethylguanine CDK2 inhibitors: using structure-based inhibitor design to optimize an alternative binding mode.
Carbain B, Paterson DJ, Anscombe E, Campbell AJ, Cano C, Echalier A, Endicott JA, Golding BT, Haggerty K, Hardcastle IR, Jewsbury PJ, Newell DR, Noble ME, Roche C, Wang LZ, Griffin RJ
J Med Chem 57 56-70 (2014)
PMID: 24304238

Function and Biology Details

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

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: 34.03 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

1 bound ligand:
Ligand N69 1 x N69
1 modified residue:
Ligand CSD 1 x CSD

Experiments and Validation Details

Entry percentile scores
X-ray source: ENRAF-NONIUS FR591
Spacegroup: P212121
Unit cell:
a: 53.505Å b: 71.935Å c: 72.091Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.199 0.196 0.256
Expression system: Spodoptera frugiperda

Quick links

Citations

6 citation in other articles

Inhibitory Kappa B Kinase α (IKKα) Inhibitors That Recapitulate Their Selectivity in Cells against Isoform-Related Biomarkers.
Anthony et al. (2017)
5 more

1 mention without citation

Protein surface characterization using an invariant descriptor.
Abu Deeb et al. (2011)