4l7f | pdb_00004l7f

Co-crystal Structure of JNK1 and AX13587

spinqualitylabelsall models 4l7f, resolution 1.95Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4l7f is a 1 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: 1V5 Gene: MAPK8, JNK1, PRKM8, SAPK1, SAPK1C (Homo sapiens) Activity: Mitogen-activated protein kinase, with EC number 2.7.11.24 Resources: FirstGlance, OCA, RCSB, PDBsum Publication Abstract from PubMed As the result of a rhJNK1 HTS, the imidazo[1,2-a]quinoxaline 1 was identified as a 1.6muM rhJNK1 inhibitor. Optimization of this compound lead to AX13587 (rhJNK1 IC50=160nM) which was co-crystallized with JNK1 to identify key molecular interactions. Kinase profiling against 125+ kinases revealed AX13587 was an inhibitor of JNK, MAST3, and MAST4 whereas its methylene homolog AX14373 (native JNK1 IC50=47nM) was a highly specific JNK inhibitor. Hit-to-lead optimization and kinase selectivity of imidazo[1,2-a]quinoxalin-4-amine derived JNK1 inhibitors.,Li B, Cociorva OM, Nomanbhoy T, Weissig H, Li Q, Nakamura K, Liyanage M, Zhang MC, Shih AY, Aban A, Hu Y, Cajica J, Pham L, Kozarich JW, Shreder KR Bioorg Med Chem Lett. 2013 Jul 8. pii: S0960-894X(13)00820-2. doi:, 10.1016/j.bmcl.2013.06.087. PMID:23916259 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Mitogen-activated protein kinase

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