Identification of lxrbeta selective agonists for the treatment of ALZHEIMER'S disease

Structure

x-ray diffraction · 4 distinct chains · 70% helix, 3% strand (DSSP).

Ligands and binding sites

• 668 · 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide · ligand · 2 copies · chains B, D
• PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains B, C

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

Pockets

15 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.

Interfaces

4 interfaces between chains.

• C–D · 1031 Ų buried · 8 hydrogen bonds · protein-protein
• A–B · 1001 Ų buried · 7 hydrogen bonds · protein-protein
• B–D · 795 Ų buried · 7 hydrogen bonds · protein-protein
• B–C · 539 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 5HJP · Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease · the same entry in another collection · chain D against D, TM-score 1.00
• P28702 · AlphaFold monomer V2.0 prediction for retinoic acid receptor rxr-beta (P28702) · a predicted model of the same protein · chain A against A, TM-score 0.95
• P55055 · AlphaFold monomer V2.0 prediction for oxysterols receptor lxr-beta (P55055) · a predicted model of the same protein · chain D against A, TM-score 0.93

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 P28702
• Every structure of UniProt P55055
• Elsewhere: RCSB PDB 5HJP · PDBe 5HJP · UniProt P28702 · UniProt P55055