› 5u7r

X-ray diffraction
3.33Å resolution

Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones

Released:
DOI: 10.2210/pdb5u7r/pdb
PDB entry 5u7r coloured by chain, front view.
PDB entry 5u7r coloured by chain, side view.
PDB entry 5u7r coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of a new class of potent Cdc7 inhibitors designed by putative pharmacophore model: Synthesis and biological evaluation of 2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-ones.
Kurasawa O, Oguro Y, Miyazaki T, Homma M, Mori K, Iwai K, Hara H, Skene R, Hoffman I, Ohashi A, Yoshida S, Ishikawa T, Cho N
Bioorg Med Chem 25 2133-2147 (2017)
PMID: 28284870

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130836 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Rho-associated protein kinase 2 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 395 amino acids
Theoretical weight: 45.42 KDa
Source organism: Homo sapiens
Expression system: unidentified baculovirus
UniProt:
  • Canonical: O75116 (Residues: 23-417; Coverage: 29%)
Gene names: KIAA0619, ROCK2
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 81G 4 x 81G
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P21
Unit cell:
a: 90.201Å b: 146.137Å c: 110.901Å
α: 90° β: 96.03° γ: 90°
R-values:
R R work R free
0.202 0.2 0.241
Expression system: unidentified baculovirus

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Citations

1 review citation

Recent advances in CDK inhibitors for cancer therapy.
Heptinstall et al. (2018)
6 other articles