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

3AUR の概要

• エントリーDOI: 10.2210/pdb3aur/pdb
• 関連するPDBエントリー: 3AUQ
• 分子名称: Vitamin D3 receptor, (1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol (3 entities in total)
• 機能のキーワード: hormone receptor, transcription
• 由来する生物種: Homo sapiens (human); 詳細
• 細胞内の位置: Nucleus: P11473
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 30219.96

構造登録者

Kakuda, S.,Takimoto-Kamimura, M. (登録日: 2011-02-15, 公開日: 2011-09-14, 最終更新日: 2023-11-01)

主引用文献

Sawada, D.,Tsukuda, Y.,Saito, H.,Kakuda, S.,Takimoto-Kamimura, M.,Ochiai, E.,Takenouchi, K.,Kittaka, A.
Development of 14-epi-19-nortachysterol and its unprecedented binding configuration for the human vitamin D receptor
J.Am.Chem.Soc., 133:7215-7221, 2011

PubMed Abstract: 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 1α,25(OH)(2)D(3).

PubMed: 21500802
DOI: 10.1021/ja201481j

実験手法

X-RAY DIFFRACTION (2.21 Å)