› 6p5m

X-ray diffraction
2.65Å resolution

Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent

Released:
DOI: 10.2210/pdb6p5m/pdb
PDB entry 6p5m coloured by chain, front view.
PDB entry 6p5m coloured by chain, side view.
PDB entry 6p5m coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent.
Kurasawa O, Miyazaki T, Homma M, Oguro Y, Imada T, Uchiyama N, Iwai K, Yamamoto Y, Ohori M, Hara H, Sugimoto H, Iwata K, Skene R, Hoffman I, Ohashi A, Nomura T, Cho N
J Med Chem 63 1084-1104 (2020)
PMID: 31895562

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

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-130835 (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: 405 amino acids
Theoretical weight: 46.22 KDa
Source organism: Homo sapiens
Expression system: unidentified baculovirus
UniProt:
  • Canonical: O75116 (Residues: 18-417; Coverage: 29%)
Gene names: KIAA0619, ROCK2
Sequence domains: Protein kinase domain

Ligands and Environments

1 bound ligand:
Ligand O1S 2 x O1S
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P21
Unit cell:
a: 89.456Å b: 146.416Å c: 111.876Å
α: 90° β: 97.12° γ: 90°
R-values:
R R work R free
0.195 0.193 0.225
Expression system: unidentified baculovirus

Quick links

Citations

1 review citation

The Importance of the Pyrazole Scaffold in the Design of Protein Kinases Inhibitors as Targeted Anticancer Therapies.
Nitulescu et al. (2023)
5 other articles