7OXZ

VDR complex with a side-chain hydroxylated derivative of lithocholic acid

7OXZ の概要

• エントリーDOI: 10.2210/pdb7oxz/pdb
• 分子名称: Vitamin D3 receptor A, Nuclear receptor coactivator 1, (3R,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol, ... (4 entities in total)
• 機能のキーワード: nuclear recptor, 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: 36299.49

構造登録者

Rochel, N. (登録日: 2021-06-23, 公開日: 2021-09-01, 最終更新日: 2024-01-31)

主引用文献

Gonzalez, C.M.,Gaikwad, S.,Lasanta, G.,Loureiro, J.,Nilsson, N.,Peluso-Iltis, C.,Rochel, N.,Mourino, A.
Design, synthesis and evaluation of side-chain hydroxylated derivatives of lithocholic acid as potent agonists of the vitamin D receptor (VDR).
Bioorg.Chem., 115:105202-105202, 2021

PubMed Abstract: A high number of biologically active and low-calcemic secosteroidal ligands of the vitamin D receptor (VDR) have been developed, some of which are already used clinically although with limited success in the treatment of hyperproliferative diseases because the required pharmaceutical dosages induce toxicity. We describe here the in silico design, synthesis, structural analysis and biological evaluation of two novel active lithocholic acid derivatives hydroxylated at the side chain as highly potent inhibitors of atopic dermatitis-relevant keratinocyte inflammation of potential therapeutic interest.

PubMed: 34339974
DOI: 10.1016/j.bioorg.2021.105202

実験手法

X-RAY DIFFRACTION (2.2 Å)