5ETH

RORy in complex with inverse agonist 3.

5ETH の概要

• エントリーDOI: 10.2210/pdb5eth/pdb
• 分子名称: Nuclear receptor ROR-gamma, 1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide (3 entities in total)
• 機能のキーワード: ror gamma, inverse agonist, transcription
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Nucleus : P51449
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 53091.40

構造登録者

Marcotte, D.M. (登録日: 2015-11-17, 公開日: 2016-04-27, 最終更新日: 2023-09-27)

主引用文献

Enyedy, I.J.,Powell, N.A.,Caravella, J.,van Vloten, K.,Chao, J.,Banerjee, D.,Marcotte, D.,Silvian, L.,McKenzie, A.,Hong, V.S.,Fontenot, J.D.
Discovery of biaryls as ROR gamma inverse agonists by using structure-based design.
Bioorg.Med.Chem.Lett., 26:2459-2463, 2016

PubMed Abstract: RORγ plays a critical role in controlling a pro-inflammatory gene expression program in several lymphocyte lineages including T cells, γδ T cells, and innate lymphoid cells. RORγ-mediated inflammation has been linked to susceptibility to Crohn's disease, arthritis, and psoriasis. Thus inverse agonists of RORγ have the potential of modulating inflammation. Our goal was to optimize two RORγ inverse agonists: T0901317 from literature and 1 that we obtained from internal screening. We used information from internal X-ray structures to design two libraries that led to a new biaryl series.

PubMed: 27080181
DOI: 10.1016/j.bmcl.2016.03.109

実験手法

X-RAY DIFFRACTION (2.803 Å)