IRAK4 in complex with Ponatinib

Structure

x-ray diffraction · resolution 2.414 · 2 distinct chains · 45% helix, 16% strand (DSSP).

Ligands and binding sites

• 0LI · 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl) phenyl}benzamide · ligand · 2 copies · chains A, B
• CO · Cobalt (II) ion · metal · 4 copies · chains A, B
• SO4 · Sulfate ion · ion · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 725 Ų buried · 7 hydrogen bonds · protein-protein

Compared structures

• 6EG9 · IRAK4 in complex with ponatinib · the same entry in another collection · chain A against A, TM-score 1.00
• Q9NWZ3 · AlphaFold monomer V2.0 prediction for interleukin-1 receptor- associated kinase 4 (Q9NWZ3) · a predicted model of the same protein · chain B against A, TM-score 0.95

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt Q9NWZ3
• Elsewhere: RCSB PDB 6EG9 · PDBe 6EG9 · UniProt Q9NWZ3