4ZOM
RORgamma in complex with inverse agonist 4j.
Summary for 4ZOM
| Entry DOI | 10.2210/pdb4zom/pdb |
| Descriptor | Nuclear receptor ROR-gamma, N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide (3 entities in total) |
| Functional Keywords | rorgamma inverse agonist, transcription |
| Biological source | Homo sapiens (Human) |
| Cellular location | Nucleus : P51449 |
| Total number of polymer chains | 4 |
| Total formula weight | 106680.94 |
| Authors | Marcotte, D.J. (deposition date: 2015-05-06, release date: 2015-06-17, Last modification date: 2023-09-27) |
| Primary citation | Wang, T.,Banerjee, D.,Bohnert, T.,Chao, J.,Enyedy, I.,Fontenot, J.,Guertin, K.,Jones, H.,Lin, E.Y.,Marcotte, D.,Talreja, T.,Van Vloten, K. Discovery of novel pyrazole-containing benzamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25:2985-2990, 2015 Cited by PubMed Abstract: The nuclear receptor RORγ plays a central role in controlling a pro-inflammatory gene expression program in several lymphocyte lineages including TH17 cells. RORγ-dependent inflammation has been implicated in the pathogenesis of several major autoimmune diseases and thus RORγ is an attractive target for therapeutic intervention in these diseases. Starting from a lead biaryl compound 4a, replacement of the head phenyl moiety with a substituted aminopyrazole group resulted in a series with improved physical properties. Further SAR exploration led to analogues (e.g., 4j and 5m) as potent RORγ inverse agonists. PubMed: 26048789DOI: 10.1016/j.bmcl.2015.05.028 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.27 Å) |
Structure validation
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