8FB1

HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 6a ANDINDAZOLE ACID BOUND IN H12-POCKET

Summary for 8FB1

• Entry DOI: 10.2210/pdb8fb1/pdb
• Descriptor: Nuclear receptor ROR-gamma, N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide, 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid, ... (4 entities in total)
• Functional Keywords: rorc2, rorgammat, structure-based design, macrocyclization, topical delivery, dna binding protein
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 62927.12

Authors

Vajdos, F.F. (deposition date: 2022-11-29, release date: 2023-03-01)

• Primary citation: Schnute, M.E.,Trujillo, J.I.,Lee, K.L.,Unwalla, R.,Vajdos, F.F.,Kauppi, B.,Nuhant, P.,Flick, A.C.,Crouse, K.K.,Zhao, Y.,Samuel, A.,Lombardo, V.,Taylor, A.P.,Brault, A.L.,Knafels, J.D.,Vazquez, M.L.,Berstein, G.; Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.; Acs Med.Chem.Lett., 14:191-198, 2023; PubMed: 36793423; DOI: 10.1021/acsmedchemlett.2c00500

Experimental method

X-RAY DIFFRACTION (2.18 Å)