BRUTON'S tyrosine kinase in complex with a T-butyl cyanoacrylamide inhibitor

Structure

x-ray diffraction · 2 distinct chains · 41% helix, 17% strand (DSSP).

Ligands and binding sites

• 4C9 · (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile · ligand · 2 copies · chains A, B
• NA · Sodium ion · metal · 24 copies · chains A, B
• CL · Chloride ion · ion · 7 copies · chains A, B
• SO4 · Sulfate ion · ion · 3 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 8 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 305 Ų buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

• 4YHF · Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor · 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 4YHF · PDBe 4YHF · UniProt Q06187