› 6f3e

X-ray diffraction
2.67Å resolution

IRAK4 IN COMPLEX WITH inhibitor

Released:
DOI: 10.2210/pdb6f3e/pdb
PDB entry 6f3e coloured by chain, front view.
PDB entry 6f3e coloured by chain, side view.
PDB entry 6f3e coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Degorce SL, Anjum R, Dillman KS, Drew L, Groombridge SD, Halsall CT, Lenz EM, Lindsay NA, Mayo MF, Pink JH, Robb GR, Scott JS, Stokes S, Xue Y
Bioorg Med Chem 26 913-924 (2018)
PMID: 29398441

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-192669 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Interleukin-1 receptor-associated kinase 4 Chains: A, B
Molecule details ›
Chains: A, B
Length: 295 amino acids
Theoretical weight: 33.32 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q9NWZ3 (Residues: 164-458; Coverage: 64%)
Gene name: IRAK4
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand SO4 1 x SO4
Ligand CJQ 2 x CJQ
1 modified residue:
Ligand TPO 4 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: I222
Unit cell:
a: 87.181Å b: 109.371Å c: 141.544Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.198 0.254
Expression system: Spodoptera frugiperda

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Citations

1 review citation

Pyrrolo[2,1-f][1,2,4]triazine: a promising fused heterocycle to target kinases in cancer therapy.
Singh et al. (2021)
3 other articles