8E81

Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25

Summary for 8E81

• Entry DOI: 10.2210/pdb8e81/pdb
• Descriptor: Serine/threonine-protein kinase Chk1, (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile (3 entities in total)
• Functional Keywords: kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 1
• Total formula weight: 34508.71

Authors

Palte, R.L. (deposition date: 2022-08-25, release date: 2023-02-22, Last modification date: 2023-10-25)

• Primary citation: Candito, D.A.,Simov, V.,Gulati, A.,Kattar, S.,Chau, R.W.,Lapointe, B.T.,Methot, J.L.,DeMong, D.E.,Graham, T.H.,Kurukulasuriya, R.,Keylor, M.H.,Tong, L.,Morriello, G.J.,Acton, J.J.,Pio, B.,Liu, W.,Scott, J.D.,Ardolino, M.J.,Martinot, T.A.,Maddess, M.L.,Yan, X.,Gunaydin, H.,Palte, R.L.,McMinn, S.E.,Nogle, L.,Yu, H.,Minnihan, E.C.,Lesburg, C.A.,Liu, P.,Su, J.,Hegde, L.G.,Moy, L.Y.,Woodhouse, J.D.,Faltus, R.,Xiong, T.,Ciaccio, P.,Piesvaux, J.A.,Otte, K.M.,Kennedy, M.E.,Bennett, D.J.,DiMauro, E.F.,Fell, M.J.,Neelamkavil, S.,Wood, H.B.,Fuller, P.H.,Ellis, J.M.; Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.; J.Med.Chem., 65:16801-16817, 2022; PubMed: 36475697; DOI: 10.1021/acs.jmedchem.2c01605

Experimental method

X-RAY DIFFRACTION (1.62 Å)