9FBF

VDR complex with UG-481

これはPDB形式変換不可エントリーです。

9FBF の概要

• エントリーDOI: 10.2210/pdb9fbf/pdb
• 分子名称: Vitamin D3 receptor A, Nuclear receptor coactivator 1, (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ... (4 entities in total)
• 機能のキーワード: vitamin d receptor, agonist, transcription
• 由来する生物種: Danio rerio (zebrafish); 詳細
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 36365.55

構造登録者

Rochel, N. (登録日: 2024-05-13, 公開日: 2024-06-19, 最終更新日: 2024-07-10)

主引用文献

Gomez-Bouzo, U.,Peluso-Iltis, C.,Santalla, H.,Quevedo, M.A.,Verlinden, L.,Verstuyf, A.,Fall, Y.,Gomez, G.,Rochel, N.
Design, Synthesis, and Biological Evaluation of New Type of Gemini Analogues with a Cyclopropane Moiety in Their Side Chain.
J.Med.Chem., 67:10386-10400, 2024

PubMed Abstract: We synthesized two new gemini analogues, and , that incorporate a modified longer side chain containing a cyclopropane group. The evaluation of the bioactivities of the two gemini analogues indicated that the 17,20 threo (20) compound, , is the most active one and is as active as 1,25(OH)D. Docking and molecular dynamics (MD) data showed that the compounds bind efficiently to vitamin D receptor (VDR) with to form an energetically more favorable interaction with His397. Structural analysis indicated that whereas the compound efficiently stabilizes the active VDR conformation, it induces conformational changes in the H6-H7 VDR region that are greater than those induced by the parental Gemini and that this is due to the occupancy of the secondary channel by its modified side chain.

PubMed: 38858308
DOI: 10.1021/acs.jmedchem.4c00854

実験手法

X-RAY DIFFRACTION (3.01 Å)