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TitlePotent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.
Journal, issue, pagesACS Med Chem Lett, Vol. 5, Page 40-44, Year 2014
Publish dateAug 12, 2013 (structure data deposition date)
AuthorsZhang, Z. / Ojo, K.K. / Vidadala, R. / Huang, W. / Geiger, J.A. / Scheele, S. / Choi, R. / Reid, M.C. / Keyloun, K.R. / Rivas, K. ...Zhang, Z. / Ojo, K.K. / Vidadala, R. / Huang, W. / Geiger, J.A. / Scheele, S. / Choi, R. / Reid, M.C. / Keyloun, K.R. / Rivas, K. / Siddaramaiah, L.K. / Comess, K.M. / Robinson, K.P. / Merta, P.J. / Kifle, L. / Hol, W.G. / Parsons, M. / Merritt, E.A. / Maly, D.J. / Verlinde, C.L. / Van Voorhis, W.C. / Fan, E.
External linksACS Med Chem Lett / PubMed:24494061
MethodsX-ray diffraction
Resolution1.998 - 2.4 Å
Structure data

PDB-4m84:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1455
Method: X-RAY DIFFRACTION / Resolution: 1.998 Å

PDB-4ona:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1517
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-21E:
5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide

ChemComp-HOH:
WATER

ChemComp-UW1:
5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide

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

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