6BR2

Structure of RORgt in complex with a novel isoquinoline inverse agonist.

Summary for 6BR2

• Entry DOI: 10.2210/pdb6br2/pdb
• Descriptor: Nuclear receptor ROR-gamma, (4S)-2-METHYL-2,4-PENTANEDIOL, (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide, ... (4 entities in total)
• Functional Keywords: nuclear hormone receptor, inverse agonist, complex, transcription-agonist complex, transcription/agonist
• Biological source: Homo sapiens (Human)
• Cellular location: Nucleus : P51449
• Total number of polymer chains: 2
• Total formula weight: 51201.21

Authors

Skene, R.J.,Hoffman, I. (deposition date: 2017-11-29, release date: 2018-03-21, Last modification date: 2024-03-13)

• Primary citation: Kono, M.,Ochida, A.,Oda, T.,Imada, T.,Banno, Y.,Taya, N.,Masada, S.,Kawamoto, T.,Yonemori, K.,Nara, Y.,Fukase, Y.,Yukawa, T.,Tokuhara, H.,Skene, R.,Sang, B.C.,Hoffman, I.D.,Snell, G.P.,Uga, K.,Shibata, A.,Igaki, K.,Nakamura, Y.,Nakagawa, H.,Tsuchimori, N.,Yamasaki, M.,Shirai, J.,Yamamoto, S.; Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.; J. Med. Chem., 61:2973-2988, 2018; PubMed: 29510038; DOI: 10.1021/acs.jmedchem.8b00061

Experimental method

X-RAY DIFFRACTION (3.18 Å)