7Z4V
Structure of Serine-Threonine kinase STK25 in complex with compound
Summary for 7Z4V
| Entry DOI | 10.2210/pdb7z4v/pdb |
| Descriptor | Serine/threonine-protein kinase 25, ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide, 1,2-ETHANEDIOL, ... (4 entities in total) |
| Functional Keywords | tumor suppressor, phosphorylation, yap/taz, kinase, oncoprotein |
| Biological source | Homo sapiens (human) |
| Total number of polymer chains | 1 |
| Total formula weight | 34356.28 |
| Authors | Nawrotek, A.,Vuillard, L.,Miallau, L. (deposition date: 2022-03-04, release date: 2022-04-06, Last modification date: 2024-11-06) |
| Primary citation | Kiyeleko, S.,Hocine, S.,Mautino, G.,Kuenemann, M.,Nawrotek, A.,Miallau, L.,Vuillard, L.M.,Mirguet, O.,Kotschy, A.,Hanessian, S. Targeting non-alcoholic fatty liver disease: Design, X-ray co-crystal structure and synthesis of 'first-in-kind' inhibitors of serine/threonine kinase25. Bioorg.Med.Chem.Lett., 75:128950-128950, 2022 Cited by PubMed Abstract: We describe the synthesis of a series of 3-t-butyl 5-aminopyrazole p-substituted arylamides as inhibitors of serine-threonine25 (STK25), an enzyme implicated in the progression of non-alcoholic fatty liver disease (NAFLD). Appending a p-N-pyrrolidinosulphonamide group to the arylamide group led to a 'first-in kind' inhibitor with IC = 228 nM. A co-crystal structure with STK 25 revealed productive interactions which were also reproduced using molecular docking. A new series of triazolo dihydro oxazine carboxamides of 3-t-butyl 5-aminopyrazole was not active against STK25. PubMed: 36030002DOI: 10.1016/j.bmcl.2022.128950 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.644 Å) |
Structure validation
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