› 1ogu

X-ray diffraction
2.6Å resolution

STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A COMPLEXED WITH A 2-ARYLAMINO-4-CYCLOHEXYLMETHYL-5-NITROSO-6-AMINOPYRIMIDINE INHIBITOR

Released:
DOI: 10.2210/pdb1ogu/pdb
PDB entry 1ogu coloured by chain, front view.
PDB entry 1ogu coloured by chain, side view.
PDB entry 1ogu coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design of 2-arylamino-4-cyclohexylmethyl-5-nitroso-6-aminopyrimidine inhibitors of cyclin-dependent kinases 1 and 2.
Sayle KL, Bentley J, Boyle FT, Calvert AH, Cheng Y, Curtin NJ, Endicott JA, Golding BT, Hardcastle IR, Jewsbury P, Mesguiche V, Newell DR, Noble ME, Parsons RJ, Pratt DJ, Wang LZ, Griffin RJ
Bioorg Med Chem Lett 13 3079-82 (2003)
PMID: 12941338

Function and Biology Details

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

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-148886 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Cyclin-dependent kinase 2 Chains: A, C
Molecule details ›
Chains: A, C
Length: 302 amino acids
Theoretical weight: 34.35 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P24941 (Residues: 1-298; Coverage: 100%)
Gene names: CDK2, CDKN2
Sequence domains: Protein kinase domain
Structure domains:
Cyclin-A2 Chains: B, D
Molecule details ›
Chains: B, D
Length: 260 amino acids
Theoretical weight: 29.88 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P20248 (Residues: 174-432; Coverage: 60%)
Gene names: CCN1, CCNA, CCNA2
Sequence domains:
Structure domains: Cyclin-like

Ligands and Environments

2 bound ligands:
Ligand ST8 2 x ST8
Ligand SGM 2 x SGM
1 modified residue:
Ligand TPO 2 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: ELETTRA BEAMLINE 5.2R
Spacegroup: P212121
Unit cell:
a: 73.836Å b: 133.676Å c: 148.335Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.198 0.26
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Drug discovery approaches targeting the PI3K/Akt pathway in cancer.
Garcia-Echeverria et al. (2008)
3 more

2 mentions without citation

Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity.
Quintus et al. (2009)
1 more