› 4bcq

X-ray diffraction
2.4Å resolution

Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor

Released:
DOI: 10.2210/pdb4bcq/pdb
PDB entry 4bcq coloured by chain, front view.
PDB entry 4bcq coloured by chain, side view.
PDB entry 4bcq coloured by chain, top view.
Source organisms:
Primary publication:
Comparative structural and functional studies of 4-(thiazol-5-yl)-2-(phenylamino)pyrimidine-5-carbonitrile CDK9 inhibitors suggest the basis for isotype selectivity.
Hole AJ, Baumli S, Shao H, Shi S, Huang S, Pepper C, Fischer PM, Wang S, Endicott JA, Noble ME
J Med Chem 56 660-70 (2013)
PMID: 23252711

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:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150314 (preferred)
Entry contents:
3 distinct polypeptide molecules
Macromolecules (3 distinct):
Cyclin-dependent kinase 2 Chains: A, C
Molecule details ›
Chains: A, C
Length: 301 amino acids
Theoretical weight: 34.3 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 Chain: B
Molecule details ›
Chain: B
Length: 262 amino acids
Theoretical weight: 30.06 KDa
Source organism: Bos taurus
Expression system: Escherichia coli
UniProt:
  • Canonical: P30274 (Residues: 169-429; Coverage: 61%)
Gene name: CCNA2
Sequence domains:
Structure domains: Cyclin-like
Cyclin-A2 Chain: D
Molecule details ›
Chain: D
Length: 262 amino acids
Theoretical weight: 30.06 KDa
Source organism: Bos taurus
Expression system: Escherichia coli
UniProt:
  • Canonical: P30274 (Residues: 169-430; Coverage: 61%)
Gene name: CCNA2
Sequence domains:
Structure domains: Cyclin-like

Ligands and Environments

1 bound ligand:
Ligand TJF 2 x TJF
1 modified residue:
Ligand TPO 2 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P212121
Unit cell:
a: 77.08Å b: 141.16Å c: 155.52Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.217 0.215 0.252
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Overview of CDK9 as a target in cancer research.
Morales et al. (2016)
2 more

3 mentions without citation

Structure-based discovery of cyclin-dependent protein kinase inhibitors.
Martin et al. (2017)
2 more