Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with bms-066 aka 2-methoxy-N-({6-[3-methyl-7-(methylamino)- 3,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,11-pentaen- 11-YL]PYRIDIN-2-YL}METHY L)ACETAMIDE

Structure

x-ray diffraction · 2 distinct chains · 41% helix, 21% strand (DSSP).

Ligands and binding sites

• 3SM · 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 5 copies · chains A, B

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

Pockets

7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 456 Ų buried · 5 hydrogen bonds · protein-protein

Compared structures

• 4WOV · Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with bms-066… · the same entry in another collection · chain A against A, TM-score 1.00
• P29597 · AlphaFold monomer V2.0 prediction for non-receptor tyrosine-protein kinase TYK2 (P29597) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 P29597
• Elsewhere: RCSB PDB 4WOV · PDBe 4WOV · UniProt P29597