Development of novel lithocholic acid derivatives as vitamin D receptor agonists

Structure

x-ray diffraction · 2 distinct chains · 68% helix, 3% strand (DSSP).

Ligands and binding sites

• D0O · (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R}, 14~{S},17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3, 4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid · ligand · chains A

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

Pockets

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

Interfaces

1 interface between chains.

• A–C · 532 Ų buried · 7 hydrogen bonds · protein-protein

Compared structures

• 6K5O · Development of Novel Lithocholic Acid Derivatives as Vitamin D Receptor Agonists · the same entry in another collection · chain A against A, TM-score 1.00
• Q15648 · AlphaFold monomer V2.0 prediction for mediator of RNA polymerase II transcription subunit… · a predicted model of the same protein · chain C against A, TM-score 0.79

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 P13053
• Every structure of UniProt Q15648
• Elsewhere: RCSB PDB 6K5O · PDBe 6K5O · UniProt P13053 · UniProt Q15648