Crystal structure of btk kinase domain complexed with 12-(6-tert- butyl-8-fluoro-1-oxo-phthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5- (morpholine-4-carbonyl)-2-PYRIDYL]AMINO]-6-AZATRICYCLO[9.4.0.02, 7]PENTADECA-1(15),2(7),3,11,13-pentaen-5-one

Structure

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

Ligands and binding sites

• GMW · (9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11, 13-pentaen-5-one · 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

• 6HRT · 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 0.99

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 6HRT · PDBe 6HRT · UniProt Q06187