3AUR: Crystal Structure Of The Human Vitamin D Receptor Ligand Binding Domain Complexed With Yne-diene Type Analog Of Active 14-epi-2beta- Methyl-19-norvitamin D3

In the study of the synthesis of 14-epi-19-norprevitamin D(3), we found 14-epi-19-nortachysterol derivatives through C6,7-cis/trans isomerization. We also succeeded in their chemical synthesis and revealed their marked stability and potent VDR binding affinity. To the best of our knowledge, this is the first isolation of stable tachysterol analogues. Surprisingly, 14-epi-19-nortachysterol derivatives exhibited an unprecedented binding configurations for the ligand binding pocket in hVDR, C5,6-s-trans and C7,8-s-trans triene configurations, which were opposite the natural C7,8-ene-configuration of 1alpha,25(OH)(2)D(3).
PDB ID: 3AURDownload
MMDB ID: 93542
PDB Deposition Date: 2011/2/15
Updated in MMDB: 2011/09
Experimental Method:
x-ray diffraction
Resolution: 2.21  Å
Source Organism:
Similar Structures:
Biological Unit for 3AUR: monomeric; determined by author and by software (PISA)
Molecular Components in 3AUR
Label Count Molecule
Protein (1 molecule)
Vitamin D3 Receptor(Gene symbol: VDR)
Molecule annotation
Chemical (1 molecule)
* Click molecule labels to explore molecular sequence information.

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