Lxrbeta ligand binding domain in comlpex with small molecule inhibitors

Structure

x-ray diffraction · 4 distinct chains · 71% helix, 4% strand (DSSP).

Ligands and binding sites

• KUW · 2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid · ligand · 7 copies · chains D, A, B, C
• SO4 · Sulfate ion · ion · chains A, C

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

Pockets

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

Interfaces

5 interfaces between chains.

• B–C · 1220 Ų buried · 7 hydrogen bonds · protein-protein
• D–A · 1131 Ų buried · 7 hydrogen bonds · protein-protein
• A–C · 418 Ų buried · 4 hydrogen bonds · protein-protein
• A–B · 194 Ų buried · 6 hydrogen bonds · protein-protein
• D–C · 191 Ų buried · 5 hydrogen bonds · protein-protein

Compared structures

• 6S4N · LXRbeta ligand binding domain in comlpex with small molecule inhibitors · the same entry in another collection · chain C against C, TM-score 1.00
• 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 0.99

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
• Elsewhere: RCSB PDB 6S4N · PDBe 6S4N · UniProt P55055