Crystal structure of the noncovalently bonded complex of rilzabrutinib with btk

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).

Ligands and binding sites

• R1L · (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile · ligand · chains A
• SO4 · Sulfate ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 2 copies · chains A
• DMS · Dimethyl sulfoxide · additive · chains A
• PEG · Di(hydroxyethyl)ether · additive · chains A
• ACT · Acetate ion · additive · 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, 1 with a druggability of 0.5 or more.

Compared structures

• 7L5O · Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK · 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 0.97

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 7L5O · PDBe 7L5O · UniProt Q06187