Crystal structure of BCL-xl in complex with tetrahydroisoquinoline- pyridine based inhibitors

Structure

x-ray diffraction · 2 distinct chains · 76% helix, 0% strand (DSSP).

Ligands and binding sites

• RQ7 · 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl) methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid · ligand · 2 copies · chains A, B

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 619 Ų buried · 10 hydrogen bonds · protein-protein

Compared structures

• 6VWC · Crystal structure of Bcl-xL in complex with tetrahydroisoquinoline-pyridine based… · 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 A against A, TM-score 0.90

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 6VWC · PDBe 6VWC · UniProt Q07817