Crystal structure of BCL-xl complex with 4-(5-butyl-3-(hydroxymethyl)- 1-phenyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2(1H)- isoquinolinylcarbonyl)-N-((2-(TRIMETHYLSILYL)ETHYL)SULFONYL)BENZAMIDE

Structure

x-ray diffraction · 1 distinct chain · 76% helix, 0% strand (DSSP).

Ligands and binding sites

• 0Q5 · 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide · ligand · chains A
• IMD · Imidazole · additive · chains A

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Compared structures

• 4EHR · Crystal structure of Bcl-Xl complex with 4-(5-butyl-3-(hydroxymethyl)-1-phenyl-1h-pyrazol… · 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 0.97

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