5U6I

Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity

Summary for 5U6I

• Entry DOI: 10.2210/pdb5u6i/pdb
• Descriptor: Mitogen-activated protein kinase 1, 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, SULFATE ION, ... (4 entities in total)
• Functional Keywords: mli-2, lrrk2, kinase inhibitor, kinase selectivity, parkinson's disease, transferase, serine/ threonine-protein kinase, map kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Rattus norvegicus (Rat)
• Cellular location: Cytoplasm, cytoskeleton, spindle : P63086
• Total number of polymer chains: 1
• Total formula weight: 43084.36

Authors

Scott, J.D.,DeMong, D.E.,Fell, M.J.,Mirescu, C.,Basu, K.,Greshock, T.J.,Morrow, J.A.,Xiao, L.,Hruza, A.,Harris, J.,Tiscia, H.E.,Chang, R.K.,Embrey, M.W.,McCauley, J.A.,Li, W.,Lin, S.,Liu, H.,Dai, X.,Baptista, M.,Agnihotri, G.,Columbus, J.,Mei, H.,Poirier, M.,Zhou, X.,Lin, Y.,Yin, Z.,Sanders, J.M.,Drolet, R.E.,Kern, J.T.,Kennedy, M.E.,Parker, E.M.,Stamford, A.W.,Nargund, R.,Miller, M.W. (deposition date: 2016-12-08, release date: 2017-03-15, Last modification date: 2023-10-04)

• Primary citation: Scott, J.D.,DeMong, D.E.,Greshock, T.J.,Basu, K.,Dai, X.,Harris, J.,Hruza, A.,Li, S.W.,Lin, S.I.,Liu, H.,Macala, M.K.,Hu, Z.,Mei, H.,Zhang, H.,Walsh, P.,Poirier, M.,Shi, Z.C.,Xiao, L.,Agnihotri, G.,Baptista, M.A.,Columbus, J.,Fell, M.J.,Hyde, L.A.,Kuvelkar, R.,Lin, Y.,Mirescu, C.,Morrow, J.A.,Yin, Z.,Zhang, X.,Zhou, X.,Chang, R.K.,Embrey, M.W.,Sanders, J.M.,Tiscia, H.E.,Drolet, R.E.,Kern, J.T.,Sur, S.M.,Renger, J.J.,Bilodeau, M.T.,Kennedy, M.E.,Parker, E.M.,Stamford, A.W.,Nargund, R.,McCauley, J.A.,Miller, M.W.; Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.; J. Med. Chem., 60:2983-2992, 2017; PubMed: 28245354; DOI: 10.1021/acs.jmedchem.7b00045

Experimental method

X-RAY DIFFRACTION (1.69 Å)