Vitamin D receptor agonists specifically modulate the volume of the ligand-binding pocket.

@article{Molnr2006VitaminDR,
  title={Vitamin D receptor agonists specifically modulate the volume of the ligand-binding pocket.},
  author={Ferdinand Moln{\'a}r and Mikael Per{\"a}kyl{\"a} and Carsten Carlberg},
  journal={The Journal of biological chemistry},
  year={2006},
  volume={281 15},
  pages={10516-26}
}
Existing crystal structure data has indicated that 1alpha,25-dihydroxyvitamin D(3) (1alpha,25(OH)(2) D(3)) and its analogues bind the ligand-binding pocket (LBP) of the human vitamin D receptor in a very similar fashion. Because docking of a ligand into the LBP is a more flexible process than crystallography can monitor, we analyzed 1alpha,25(OH)(2)D(3), its 20-epi derivative MC1288, the two side-chain analogues Gemini and Ro43-83582 (a hexafluoro-derivative) by molecular dynamics simulations… CONTINUE READING