Brain penetrant liver X receptor (lxr) modulators based on a 2,4,5,6- TETRAHYDROPYRROLO[3,4-C]PYRAZOLE core

Structure

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

Ligands and binding sites

• 6Y4 · [2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4, 6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol · ligand · 2 copies · chains A, E

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

Pockets

15 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• E–F · 1039 Ų buried · 7 hydrogen bonds · protein-protein
• A–B · 1017 Ų buried · 9 hydrogen bonds · protein-protein
• A–E · 245 Ų buried · 1 hydrogen bond · protein-protein
• B–E · 146 Ų buried · 1 hydrogen bond · protein-protein
• B–F · 46 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 5KYA · Brain penetrant liver X receptor (LXR) modulators based on a… · the same entry in another collection · chain F against F, TM-score 1.00
• P55055 · AlphaFold monomer V2.0 prediction for oxysterols receptor lxr-beta (P55055) · a predicted model of the same protein · chain A against A, TM-score 0.95
• P28702 · AlphaFold monomer V2.0 prediction for retinoic acid receptor rxr-beta (P28702) · a predicted model of the same protein · chain B against A, TM-score 0.94

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