› 3be9

X-ray diffraction
2Å resolution

Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities

Released:
DOI: 10.2210/pdb3be9/pdb
PDB entry 3be9 coloured by chain, front view.
PDB entry 3be9 coloured by chain, side view.
PDB entry 3be9 coloured by chain, top view.
Source organism: Zea mays
Primary publication:
Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities.
Nie Z, Perretta C, Erickson P, Margosiak S, Lu J, Averill A, Almassy R, Chu S
Bioorg Med Chem Lett 18 619-23 (2008)
PMID: 18055206

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-151243 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Casein kinase II subunit alpha Chain: A
Molecule details ›
Chain: A
Length: 352 amino acids
Theoretical weight: 41.45 KDa
Source organism: Zea mays
Expression system: Escherichia coli
UniProt:
  • Canonical: P28523 (Residues: 1-332; Coverage: 100%)
Gene name: ACK2
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand P04 1 x P04
1 modified residue:
Ligand CSO 1 x CSO

Experiments and Validation Details

Entry percentile scores
X-ray source: ENRAF-NONIUS FR591
Spacegroup: C2
Unit cell:
a: 143.327Å b: 59.578Å c: 44.835Å
α: 90° β: 103.419° γ: 90°
R-values:
R R work R free
0.19 0.19 0.228
Expression system: Escherichia coli

Quick links

Citations

8 review citations

Protein kinase CK2 as a druggable target.
Sarno et al. (2008)
7 more

3 mentions without citation

An Insight into the Medicinal Chemistry Perspective of Macrocyclic Derivatives with Antitumor Activity: A Systematic Review.
Liang et al. (2022)
2 more