Crystal structure of btk kinase domain complexed with 2-[8-fluoro-2- [2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2- PYRIDYL]AMINO]-6-oxo-3-PYRIDYL]PHENYL]-1-oxo-3,4-dihydroisoquinolin- 6-yl]-2-methyl-propanenitrile

Structure

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

Ligands and binding sites

• 3P0 · 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile · ligand · 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

• 4RG0 · Crystal structure of BTK kinase domain complexed with… · 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 0.98

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 4RG0 · PDBe 4RG0 · UniProt Q06187