› 5w4w

X-ray diffraction
1.99Å resolution

Identification and Profiling of a Selective and Brain Penetrant Radioligand for In Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors

Released:
DOI: 10.2210/pdb5w4w/pdb
PDB entry 5w4w coloured by chain, front view.
PDB entry 5w4w coloured by chain, side view.
PDB entry 5w4w coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification and Profiling of a Selective and Brain Penetrant Radioligand for in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors.
Wager TT, Galatsis P, Chandrasekaran RY, Butler TW, Li J, Zhang L, Mente S, Subramanyam C, Liu S, Doran AC, Chang C, Fisher K, Grimwood S, Hedde JR, Marconi M, Schildknegt K
ACS Chem Neurosci 8 1995-2004 (2017)
PMID: 28609096

Function and Biology Details

Reactions catalysed: 
ATP + a protein = ADP + a phosphoprotein
ATP + [tau protein] = ADP + [tau protein] phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-155796 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Casein kinase I isoform delta Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 331 amino acids
Theoretical weight: 38.54 KDa
Source organism: Homo sapiens
Expression system: Insect cell expression vector pTIE1
UniProt:
  • Canonical: P48730 (Residues: 3-317; Coverage: 76%)
Gene names: CSNK1D, HCKID
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 9WG 4 x 9WG
Ligand SO4 15 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P1
Unit cell:
a: 48.884Å b: 84.584Å c: 89.042Å
α: 70.37° β: 74.27° γ: 86.77°
R-values:
R R work R free
0.181 0.18 0.215
Expression system: Insect cell expression vector pTIE1

Quick links

Citations

4 review citations

Structure, regulation, and (patho-)physiological functions of the stress-induced protein kinase CK1 delta (CSNK1D).
Xu et al. (2019)
3 more

3 mentions without citation

A Computational Workflow for the Identification of Novel Fragments Acting as Inhibitors of the Activity of Protein Kinase CK1δ.
Bolcato et al. (2021)
2 more