4NIE

Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with small molecule ligand

4NIE の概要

• エントリーDOI: 10.2210/pdb4nie/pdb
• 分子名称: Nuclear receptor ROR-gamma, Peptide from Nuclear receptor coactivator 2, N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide, ... (5 entities in total)
• 機能のキーワード: nuclear receptor, ligand binding domain, transcription-agonist complex, transcription/agonist
• 由来する生物種: Homo sapiens (human); 詳細
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 65684.45

構造登録者

Ma, Y.L.,Yang, L.Q. (登録日: 2013-11-06, 公開日: 2013-12-11, 最終更新日: 2024-03-20)

主引用文献

Yang, T.,Liu, Q.,Cheng, Y.,Cai, W.,Ma, Y.,Yang, L.,Wu, Q.,Orband-Miller, L.A.,Zhou, L.,Xiang, Z.,Huxdorf, M.,Zhang, W.,Zhang, J.,Xiang, J.N.,Leung, S.,Qiu, Y.,Zhong, Z.,Elliott, J.D.,Lin, X.,Wang, Y.
Discovery of Tertiary Amine and Indole Derivatives as Potent ROR gamma t Inverse Agonists.
Acs Med.Chem.Lett., 5:65-68, 2014

PubMed Abstract: A novel series of tertiary amines as retinoid-related orphan receptor gamma-t (RORγt) inverse agonists was discovered through agonist/inverse agonist conversion. The level of RORγt inhibition can be enhanced by modulating the conformational disruption of H12 in RORγt LBD. Linker exploration and rational design led to the discovery of more potent indole-based RORγt inverse agonists.

PubMed: 24900774
DOI: 10.1021/ml4003875

実験手法

X-RAY DIFFRACTION (2.01 Å)