Crystal structure of arq 531 in complex with the kinase domain of btk

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 17% strand (DSSP).

Ligands and binding sites

• HRA · 1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3, 4-trideoxy-D-erythro-hexitol · ligand · chains A
• IMD · Imidazole · additive · 2 copies · chains A
• EDO · 1,2-ethanediol · 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, 1 with a druggability of 0.5 or more.

Compared structures

• 6E4F · Crystal structure of ARQ 531 in complex with the kinase domain of 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 6E4F · PDBe 6E4F · UniProt Q06187