Fragment-based drug design of a novel, covalent BRUTON'S tyrosine kinase inhibitor

Structure

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

Ligands and binding sites

• 0CI · 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one · ligand · chains A
• IMD · Imidazole · additive · chains A
• DMS · Dimethyl sulfoxide · 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.

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

• 7N5Y · Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase 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 7N5Y · PDBe 7N5Y · UniProt Q06187