Crystal structure of JAK3 in complex with compound 5 (FM409)

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 21% strand (DSSP).

Ligands and binding sites

• PHU · 1-phenylurea · ligand · chains A
• 79R · (~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S}, 2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide · ligand · chains A
• 79S · (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S}, 2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide · ligand · chains A
• EDO · 1,2-ethanediol · additive · 6 copies · chains A

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Compared structures

• 5LWN · Crystal structure of JAK3 in complex with Compound 5 (FM409) · the same entry in another collection · chain A against A, TM-score 1.00
• P52333 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase JAK3 (P52333) · a predicted model of the same protein · chain A against A, TM-score 0.96

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 P52333
• Elsewhere: RCSB PDB 5LWN · PDBe 5LWN · UniProt P52333