5EJV

RORy in complex with T090131718 and Coactivator peptide EBI96

Summary for 5EJV

• Entry DOI: 10.2210/pdb5ejv/pdb
• Descriptor: Nuclear receptor ROR-gamma, EBI96 Coactivator Peptide, N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, ... (4 entities in total)
• Functional Keywords: rorgamma, t090131718, coactivator peptide, transcription
• Biological source: Homo sapiens (Human); More
• Cellular location: Nucleus : P51449
• Total number of polymer chains: 4
• Total formula weight: 65673.18

Authors

Marcotte, D.M. (deposition date: 2015-11-02, release date: 2016-04-27, Last modification date: 2023-09-27)

Primary citation

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

Experimental method

X-RAY DIFFRACTION (2.58 Å)