› 6rst

X-ray diffraction
3.29Å resolution

TBK1 in complex with inhibitor compound 24

Released:
DOI: 10.2210/pdb6rst/pdb
PDB entry 6rst coloured by chain, front view.
PDB entry 6rst coloured by chain, side view.
PDB entry 6rst coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of BAY-985, a Highly Selective TBK1/IKKε Inhibitor.
Lefranc J, Schulze VK, Hillig RC, Briem H, Prinz F, Mengel A, Heinrich T, Balint J, Rengachari S, Irlbacher H, Stöckigt D, Bömer U, Bader B, Gradl SN, Nising CF, von Nussbaum F, Mumberg D, Panne D, Wengner AM
J Med Chem 63 601-612 (2020)
PMID: 31859507

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-193743 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase TBK1 Chain: A
Molecule details ›
Chain: A
Length: 663 amino acids
Theoretical weight: 76.17 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q9UHD2 (Residues: 2-657; Coverage: 90%)
Gene names: NAK, TBK1
Sequence domains:

Ligands and Environments

1 bound ligand:
Ligand KHQ 1 x KHQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE MASSIF-1
Spacegroup: P3221
Unit cell:
a: 136.354Å b: 136.354Å c: 87.195Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.249 0.246 0.303
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

Role of IKKε in the Metabolic Diseases: Physiology, Pathophysiology, and Pharmacology.
Xiao et al. (2022)
2 more