4NIE

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

Summary for 4NIE

• Entry DOI: 10.2210/pdb4nie/pdb
• Descriptor: 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)
• Functional Keywords: nuclear receptor, ligand binding domain, transcription-agonist complex, transcription/agonist
• Biological source: Homo sapiens (human); More
• Total number of polymer chains: 4
• Total formula weight: 65684.45

Authors

Ma, Y.L.,Yang, L.Q. (deposition date: 2013-11-06, release date: 2013-12-11, Last modification date: 2024-03-20)

Primary citation

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

Experimental method

X-RAY DIFFRACTION (2.01 Å)