› 6oqi

X-ray diffraction
2Å resolution

CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine)

Released:
DOI: 10.2210/pdb6oqi/pdb
Model geometry
Fit model/data
PDB entry 6oqi coloured by chain, front view.
PDB entry 6oqi coloured by chain, side view.
PDB entry 6oqi coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bronner SM, Merrick KA, Murray J, Salphati L, Moffat JG, Pang J, Sneeringer CJ, Dompe N, Cyr P, Purkey H, Boenig GL, Li J, Kolesnikov A, Larouche-Gauthier R, Lai KW, Shen X, Aubert-Nicol S, Chen YC, Cheong J, Crawford JJ, Hafner M, Haghshenas P, Jakalian A, Leclerc JP, Lim NK, O'Brien T, Plise EG, Shalan H, Sturino C, Wai J, Xiao Y, Yin J, Zhao L, Gould S, Olivero A, Heffron TP
Bioorg Med Chem Lett 29 2294-2301 (2019)
PMID: 31307887

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: 34.12 KDa
Source organism: Homo sapiens
Expression system: Trichoplusia ni
UniProt:
  • Canonical: P24941 (Residues: 1-298; Coverage: 100%)
Gene names: CDK2, CDKN2
Sequence domains: Protein kinase domain

Ligands and Environments

1 bound ligand:
Ligand N14 1 x N14
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P212121
Unit cell:
a: 53.46Å b: 72.09Å c: 71.6Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.2 0.198 0.241
Expression system: Trichoplusia ni

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Citations

8 review citations

Glioma: molecular signature and crossroads with tumor microenvironment.
Barthel et al. (2022)
7 more

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