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TitleDevelopment of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 6531-6546, Year 2016
Publish dateJul 10, 2014 (structure data deposition date)
AuthorsVidadala, R.S. / Rivas, K.L. / Ojo, K.K. / Hulverson, M.A. / Zambriski, J.A. / Bruzual, I. / Schultz, T.L. / Huang, W. / Zhang, Z. / Scheele, S. ...Vidadala, R.S. / Rivas, K.L. / Ojo, K.K. / Hulverson, M.A. / Zambriski, J.A. / Bruzual, I. / Schultz, T.L. / Huang, W. / Zhang, Z. / Scheele, S. / DeRocher, A.E. / Choi, R. / Barrett, L.K. / Siddaramaiah, L.K. / Hol, W.G. / Fan, E. / Merritt, E.A. / Parsons, M. / Freiberg, G. / Marsh, K. / Kempf, D.J. / Carruthers, V.B. / Isoherranen, N. / Doggett, J.S. / Van Voorhis, W.C. / Maly, D.J.
External linksJ. Med. Chem. / PubMed:27309760
MethodsX-ray diffraction
Resolution2 - 2.8 Å
Structure data

PDB-4tzr:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1561
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6bfa:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1553
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-UW2:
1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol

ChemComp-HOH:
WATER

ChemComp-UW5:
1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol

Source
  • toxoplasma gondii (eukaryote)
KeywordsTRANSFERASE / serine/threonine protein kinase / calcium-binding / ATP-binding / bumped kinase inhibitor / TRANSFERASE/TRANSFERASE INHIBITOR / TRANSFERASE-TRANSFERASE INHIBITOR complex

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