Summary for 9MZZ
| Entry DOI | 10.2210/pdb9mzz/pdb |
| Descriptor | Receptor-interacting serine/threonine-protein kinase 1, (2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile, IODIDE ION, ... (4 entities in total) |
| Functional Keywords | kinase, serine/threonine-protein kinase, inhibitor, transferase, transferase-inhibitor complex, transferase/inhibitor |
| Biological source | Homo sapiens (human) |
| Total number of polymer chains | 2 |
| Total formula weight | 67060.79 |
| Authors | Lesburg, C.A.,Palte, R.L.,Maskos, K.,Thomsen, M.,Lammens, A. (deposition date: 2025-01-23, release date: 2025-05-28) |
| Primary citation | Chen, J.L.,Methot, J.L.,Mitcheltree, M.J.,Musacchio, A.,Corcoran, E.B.,Feng, G.,Lammens, A.,Maskos, K.,Palte, R.L.,Rickard, M.M.,Otte, K.M.,Mansueto, M.S.,Venkat, S.,Sondey, C.,Thomsen, M.,Lesburg, C.A.,Fradera, X.,Fell, M.J.,DiMauro, E.F.,Siliphaivanh, P. The Discovery of Bridged Benzoazepine Amides as Selective Allosteric Modulators of RIPK1. Acs Med.Chem.Lett., 16:811-818, 2025 Cited by PubMed Abstract: Receptor-interacting protein kinase 1 (RIPK1) plays an essential role in necroptosis, a form of inflammatory, caspase-independent, programmed cell death. Allosteric inhibitors of RIPK1 have been shown to block necroptotic cell death and thus may offer potential therapeutic opportunities across a range of infectious, autoimmune, and neurodegenerative diseases. We report the structure-informed discovery of a novel series of bridged benzoazepine amides as part of our efforts to develop a CNS-penetrant small-molecule inhibitor of RIPK1 with a low projected oral human dose. PubMed: 40365380DOI: 10.1021/acsmedchemlett.5c00063 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.68 Å) |
Structure validation
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