› 6hmr

X-ray diffraction
1.78Å resolution

Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azothiazole-based inhibitor (compound 2)

Released:
DOI: 10.2210/pdb6hmr/pdb
PDB entry 6hmr coloured by chain, front view.
PDB entry 6hmr coloured by chain, side view.
PDB entry 6hmr coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Schehr M, Ianes C, Weisner J, Heintze L, Müller MP, Pichlo C, Charl J, Brunstein E, Ewert J, Lehr M, Baumann U, Rauh D, Knippschild U, Peifer C, Herges R
Photochem Photobiol Sci 18 1398-1407 (2019)
PMID: 30924488

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
Molecule details ›
Chains: A, B
Length: 314 amino acids
Theoretical weight: 36.38 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P48730 (Residues: 1-294; Coverage: 71%)
Gene names: CSNK1D, HCKID
Sequence domains: Protein kinase domain

Ligands and Environments

2 bound ligands:
Ligand GE5 2 x GE5
Ligand MLA 2 x MLA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P21
Unit cell:
a: 48.88Å b: 74.036Å c: 89.485Å
α: 90° β: 102.82° γ: 90°
R-values:
R R work R free
0.176 0.175 0.199
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

Photoresponsive molecular tools for emerging applications of light in medicine.
Welleman et al. (2020)
4 more

2 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)
1 more