› 5ct0

X-ray diffraction
2.01Å resolution

Crystal structure of CK2alpha with 3-(3-chloro-4-(phenyl)benzylamino)propan-1-ol bound

Released:
DOI: 10.2210/pdb5ct0/pdb
PDB entry 5ct0 coloured by chain, front view.
PDB entry 5ct0 coloured by chain, side view.
PDB entry 5ct0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
De Fusco C, Brear P, Iegre J, Georgiou KH, Sore HF, Hyvönen M, Spring DR
OpenAccess logo Bioorg Med Chem 25 3471-3482 (2017)
PMID: 28495381

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:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-549905 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Casein kinase II subunit alpha Chains: A, B
Molecule details ›
Chains: A, B
Length: 352 amino acids
Theoretical weight: 41.47 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P68400 (Residues: 2-329; Coverage: 84%)
  • Best match: P68400-2 (Residues: 1-193)
Gene names: CK2A1, CSNK2A1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand ACT 2 x ACT
Ligand 54P 2 x 54P
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: C2221
Unit cell:
a: 64.551Å b: 67.449Å c: 335.795Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.2 0.22
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 review citations

In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery.
de Souza Neto et al. (2020)
3 more

1 mention without citation

A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
De Fusco et al. (2017)