BRUTON'S tyrosine kinase (btk) with compound G-744

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).

Ligands and binding sites

• 9B1 · 2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4, 5]thieno[2,3-c]pyridin-1(5H)-one · ligand · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• GOL · Glycerol · additive · 2 copies · chains A
• PG0 · 2-(2-methoxyethoxy)ethanol · additive · 2 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

• 5VGO · Bruton's tyrosine kinase (BTK) with compound G-744 · the same entry in another collection · chain A against A, TM-score 1.00
• Q06187 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase btk (Q06187) · a predicted model of the same protein · chain A 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 Q06187
• Elsewhere: RCSB PDB 5VGO · PDBe 5VGO · UniProt Q06187