Crystal structure of lxrbeta (nuclear receptor subfamily 1, group H, member 2) complexed with bms-852927

Structure

x-ray diffraction · 4 distinct chains · 68% helix, 4% strand (DSSP).

Ligands and binding sites

• 6OX · 2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl] phenyl]imidazol-4-yl]propan-2-ol · ligand · 4 copies · chains A, C, B, D
• BU1 · 1,4-butanediol · additive · 2 copies · chains B, D

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

Pockets

15 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• A–B · 2090 Ų buried · 16 hydrogen bonds · protein-protein
• C–D · 1949 Ų buried · 10 hydrogen bonds · protein-protein
• A–C · 1002 Ų buried · 0 hydrogen bonds · protein-protein
• A–D · 636 Ų buried · 5 hydrogen bonds · protein-protein
• B–C · 631 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 5JY3 · CRYSTAL STRUCTURE OF LXRbeta (NUCLEAR RECEPTOR SUBFAMILY 1, GROUP H, MEMBER 2) COMPLEXED… · the same entry in another collection · chain D against D, 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 0.98

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 5JY3 · PDBe 5JY3 · UniProt P55055