7JH2

CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST

Summary for 7JH2

• Entry DOI: 10.2210/pdb7jh2/pdb
• Descriptor: Nuclear receptor ROR-gamma, 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile, SULFATE ION, ... (4 entities in total)
• Functional Keywords: rorgt, nuclear hormone receptor, ligand-binding domain, inverse agonist, transcription-agonist complex, transcription/agonist
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 63132.39

Authors

Sack, J.S. (deposition date: 2020-07-20, release date: 2020-08-12, Last modification date: 2023-10-18)

• Primary citation: Duan, J.J.,Jiang, B.,Lu, Z.,Stachura, S.,Weigelt, C.A.,Sack, J.S.,Khan, J.,Ruzanov, M.,Wu, D.R.,Yarde, M.,Shen, D.R.,Zhao, Q.,Salter-Cid, L.M.,Carter, P.H.,Murali Dhar, T.G.; Discovery of 2,6-difluorobenzyl ether series of phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfones as surprisingly potent, selective and orally bioavailable ROR gamma t inverse agonists.; Bioorg.Med.Chem.Lett., 30:127441-127441, 2020; PubMed: 32736080; DOI: 10.1016/j.bmcl.2020.127441

Experimental method

X-RAY DIFFRACTION (2.367 Å)