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Structure paper

TitleStructure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 838-856, Year 2022
Publish dateNov 17, 2021 (structure data deposition date)
AuthorsKeylor, M.H. / Gulati, A. / Kattar, S.D. / Johnson, R.E. / Chau, R.W. / Margrey, K.A. / Ardolino, M.J. / Zarate, C. / Poremba, K.E. / Simov, V. ...Keylor, M.H. / Gulati, A. / Kattar, S.D. / Johnson, R.E. / Chau, R.W. / Margrey, K.A. / Ardolino, M.J. / Zarate, C. / Poremba, K.E. / Simov, V. / Morriello, G.J. / Acton, J.J. / Pio, B. / Yan, X. / Palte, R.L. / McMinn, S.E. / Nogle, L. / Lesburg, C.A. / Adpressa, D. / Lin, S. / Neelamkavil, S. / Liu, P. / Su, J. / Hegde, L.G. / Woodhouse, J.D. / Faltus, R. / Xiong, T. / Ciaccio, P.J. / Piesvaux, J. / Otte, K.M. / Wood, H.B. / Kennedy, M.E. / Bennett, D.J. / DiMauro, E.F. / Fell, M.J. / Fuller, P.H.
External linksJ. Med. Chem. / PubMed:34967623
MethodsX-ray diffraction
Resolution1.48 - 2.46 Å
Structure data

PDB-7suf:
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 06
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-7sug:
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-7suh:
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 15
Method: X-RAY DIFFRACTION / Resolution: 2.46 Å

PDB-7sui:
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22
Method: X-RAY DIFFRACTION / Resolution: 2.119 Å

PDB-7suj:
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24
Method: X-RAY DIFFRACTION / Resolution: 2.299 Å

Chemicals

ChemComp-BVI:
8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-BWI:
1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile

ChemComp-BXI:
1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol

ChemComp-L80:
(3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol

ChemComp-BYL:
(3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / kinase / parkinson's disease / TRANSFERASE-TRANSFERASE INHIBITOR complex

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