› 5n9n

X-ray diffraction
1.84Å resolution

Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF85 (4a)

Released:
DOI: 10.2210/pdb5n9n/pdb
PDB entry 5n9n coloured by chain, front view.
PDB entry 5n9n coloured by chain, side view.
PDB entry 5n9n coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A π-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors.
Schnitzler A, Gratz A, Bollacke A, Weyrich M, Kuckländer U, Wünsch B, Götz C, Niefind K, Jose J
Pharmaceuticals (Basel) 11 (2018)
PMID: 29462988

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 Chain: A
Molecule details ›
Chain: A
Length: 335 amino acids
Theoretical weight: 40.07 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P68400 (Residues: 1-335; Coverage: 86%)
Gene names: CK2A1, CSNK2A1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand KC5 1 x KC5
Ligand ACT 5 x ACT
Ligand GOL 5 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P21
Unit cell:
a: 57.477Å b: 45.505Å c: 63.489Å
α: 90° β: 110.97° γ: 90°
R-values:
R R work R free
0.169 0.167 0.201
Expression system: Escherichia coli

Quick links

Citations

1 citations in other articles

Natural Compounds Isolated from Stachybotrys chartarum Are Potent Inhibitors of Human Protein Kinase CK2.
Haidar et al. (2021)

1 mention without citation

A π-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors.
Schnitzler et al. (2018)