Structure analysis

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

X-ray diffraction
2Å resolution
Source organism: Homo sapiens
Assembly composition:
hetero dimer (preferred)
Entry contents: 2 distinct polypeptide molecules

Assemblies

Assembly 1 (preferred)
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Multimeric state: hetero dimer
Accessible surface area: 22187.78 Å2
Buried surface area: 3865.91 Å2
Dissociation area: 1,830.51 Å2
Dissociation energy (ΔGdiss): 17.7 kcal/mol
Dissociation entropy (TΔSdiss): 13.11 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-148886
Complex Portal ID: CPX-2006
Assembly 2
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Multimeric state: hetero dimer
Accessible surface area: 23430.66 Å2
Buried surface area: 3747.53 Å2
Dissociation area: 1,773.1 Å2
Dissociation energy (ΔGdiss): 13.61 kcal/mol
Dissociation entropy (TΔSdiss): 13.24 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-148886
Complex Portal ID: CPX-2006

Macromolecules

Chains: A, C
Length: 303 amino acids
Theoretical weight: 34.45 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli B
UniProt:
  • Canonical: P24941 (Residues: 1-298; Coverage: 100%)
Gene names: CDK2, CDKN2
Pfam: Protein kinase domain
InterPro:
CATH:

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Chains: B, D
Length: 262 amino acids
Theoretical weight: 30.03 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli B
UniProt:
  • Canonical: P20248 (Residues: 172-432; Coverage: 60%)
Gene names: CCN1, CCNA, CCNA2
Pfam:
InterPro:
CATH: Cyclin-like

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