6BN6

IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS

Summary for 6BN6

• Entry DOI: 10.2210/pdb6bn6/pdb
• Descriptor: Nuclear receptor ROR-gamma, 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, SULFATE ION, ... (4 entities in total)
• Functional Keywords: rorgt, nuclear hormone receptor, ligand-binding domain, inverse agonist, transcription-transcription inhibitor complex, transcription/transcription inhibitor
• Biological source: Homo sapiens (Human)
• Cellular location: Nucleus : P51449
• Total number of polymer chains: 2
• Total formula weight: 62920.22

Authors

Sack, J. (deposition date: 2017-11-16, release date: 2017-12-20, Last modification date: 2024-03-13)

• Primary citation: Gong, H.,Weinstein, D.S.,Lu, Z.,Duan, J.J.,Stachura, S.,Haque, L.,Karmakar, A.,Hemagiri, H.,Raut, D.K.,Gupta, A.K.,Khan, J.,Camac, D.,Sack, J.S.,Pudzianowski, A.,Wu, D.R.,Yarde, M.,Shen, D.R.,Borowski, V.,Xie, J.H.,Sun, H.,D'Arienzo, C.,Dabros, M.,Galella, M.A.,Wang, F.,Weigelt, C.A.,Zhao, Q.,Foster, W.,Somerville, J.E.,Salter-Cid, L.M.,Barrish, J.C.,Carter, P.H.,Dhar, T.G.M.; Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.; Bioorg. Med. Chem. Lett., 28:85-93, 2018; PubMed: 29233651; DOI: 10.1016/j.bmcl.2017.12.006

Experimental method

X-RAY DIFFRACTION (2.4 Å)