› 5n1v

X-ray diffraction
2.52Å resolution

Crystal structure of the protein kinase CK2 catalytic subunit in complex with pyrazolo-pyrimidine macrocyclic ligand

Released:
DOI: 10.2210/pdb5n1v/pdb
PDB entry 5n1v coloured by chain, front view.
PDB entry 5n1v coloured by chain, side view.
PDB entry 5n1v coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
McCoull W, Abrams RD, Anderson E, Blades K, Barton P, Box M, Burgess J, Byth K, Cao Q, Chuaqui C, Carbajo RJ, Cheung T, Code E, Ferguson AD, Fillery S, Fuller NO, Gangl E, Gao N, Grist M, Hargreaves D, Howard MR, Hu J, Kemmitt PD, Nelson JE, O'Connell N, Prince DB, Raubo P, Rawlins PB, Robb GR, Shi J, Waring MJ, Whittaker D, Wylot M, Zhu X
J Med Chem 60 4386-4402 (2017)
PMID: 28485934

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-159383 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Casein kinase II subunit alpha Chains: A, B
Molecule details ›
Chains: A, B
Length: 342 amino acids
Theoretical weight: 40.98 KDa
Source organism: Homo sapiens
Expression system: Komagataella pastoris
UniProt:
  • Canonical: P68400 (Residues: 1-336; Coverage: 86%)
Gene names: CK2A1, CSNK2A1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand SO4 7 x SO4
Ligand EDO 16 x EDO
Ligand 8GQ 2 x 8GQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P43212
Unit cell:
a: 128.767Å b: 128.767Å c: 125.981Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.189 0.187 0.229
Expression system: Komagataella pastoris

Quick links

Citations

8 review citations

Targeting Transcription Factors for Cancer Treatment.
Lambert et al. (2018)
7 more

1 mention without citation

Progress toward B-Cell Lymphoma 6 BTB Domain Inhibitors for the Treatment of Diffuse Large B-Cell Lymphoma and Beyond.
Ai et al. (2021)