› 5w84

X-ray diffraction
2.9Å resolution

CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 4)

Released:
DOI: 10.2210/pdb5w84/pdb
PDB entry 5w84 coloured by chain, front view.
PDB entry 5w84 coloured by chain, side view.
PDB entry 5w84 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors.
Bhide RS, Keon A, Weigelt C, Sack JS, Schmidt RJ, Lin S, Xiao HY, Spergel SH, Kempson J, Pitts WJ, Carman J, Poss MA
Bioorg Med Chem Lett 27 4908-4913 (2017)
PMID: 28947151

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: 305 amino acids
Theoretical weight: 34.27 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q9NWZ3 (Residues: 160-460; Coverage: 65%)
Gene name: IRAK4
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 9YY 2 x 9YY
2 modified residues:
Ligand TPO 4 x TPO
Ligand SEP 2 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-BM
Spacegroup: I222
Unit cell:
a: 88.19Å b: 125.2Å c: 141.68Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.202 0.2 0.248
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

Are peptides a solution for the treatment of hyperactivated JAK3 pathways?
Dullius et al. (2019)
3 other articles