PDBe 4cfw

X-ray diffraction
2.45Å resolution

Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.

Released:

Function and Biology Details

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Cyclin-A2 Chains: B, D
Molecule details ›
Chains: B, D
Length: 258 amino acids
Theoretical weight: 29.62 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli B
UniProt:
  • Canonical: P20248 (Residues: 175-432; Coverage: 60%)
Gene names: CCN1, CCNA, CCNA2
Sequence domains:
Structure domains: Cyclin A; domain 1
Cyclin-dependent kinase 2 Chains: A, C
Molecule details ›
Chains: A, C
Length: 303 amino acids
Theoretical weight: 34.47 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli B
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:

1 modified residue:

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND
Spacegroup: P212121
Unit cell:
a: 74.19Å b: 134.83Å c: 148.99Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.185 0.241
Expression system: Escherichia coli B