Discovery of a potent and selective BCL-xl inhibitor that demonstrates thrombocytopenia and inhibits tumor growth in vivo

Structure

x-ray diffraction · 1 distinct chain · 77% helix, 0% strand (DSSP).

Ligands and binding sites

• 3CQ · 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid · ligand · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 515 Ų buried · 9 hydrogen bonds · protein-protein

Compared structures

• 4QVX · Discovery of a Potent and Selective BCL-XL Inhibitor That Demonstrates Thrombocytopenia… · the same entry in another collection · chain A against A, TM-score 1.00
• Q07817 · AlphaFold monomer V2.0 prediction for BCL-2-like protein 1 (Q07817) · a predicted model of the same protein · chain B against A, TM-score 0.91

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 Q07817
• Elsewhere: RCSB PDB 4QVX · PDBe 4QVX · UniProt Q07817