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Structure paper

TitleFine tuning of agonistic/antagonistic activity for vitamin D receptor by 22-alkyl chain length of ligands: 22S-Hexyl compound unexpectedly restored agonistic activity.
Journal, issue, pagesBioorg. Med. Chem., Vol. 23, Page 7274-7281, Year 2015
Publish dateJul 4, 2015 (structure data deposition date)
AuthorsAnami, Y. / Sakamaki, Y. / Itoh, T. / Inaba, Y. / Nakabayashi, M. / Ikura, T. / Ito, N. / Yamamoto, K.
External linksBioorg. Med. Chem. / PubMed:26515040
MethodsX-ray diffraction
Resolution2.2 - 2.9 Å
Structure data

PDB-5awj:
Crystal structure of VDR-LBD/partial agonist complex: 22S-hexyl analogue
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5awk:
Crystal structure of VDR-LBD/partial agonist complex: 22S-ethyl analogue
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

ChemComp-YSL:
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

ChemComp-HOH:
WATER

ChemComp-YSE:
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

Source
  • rattus norvegicus (Norway rat)
  • homo sapiens (human)
KeywordsTRANSCRIPTION / Vitamin D3 / VDRE / RXR / co-factors / trandcription / Vitamin D / HORMONE

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