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Structure paper

TitleDiscovery of Potent and Selective Inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) from C. parvum and T. gondii.
Journal, issue, pagesACS Med Chem Lett, Vol. 1, Page 331-335, Year 2010
Publish dateMay 6, 2010 (structure data deposition date)
AuthorsMurphy, R.C. / Ojo, K.K. / Larson, E.T. / Castellanos-Gonzalez, A. / Perera, B.G. / Keyloun, K.R. / Kim, J.E. / Bhandari, J.G. / Muller, N.R. / Verlinde, C.L. ...Murphy, R.C. / Ojo, K.K. / Larson, E.T. / Castellanos-Gonzalez, A. / Perera, B.G. / Keyloun, K.R. / Kim, J.E. / Bhandari, J.G. / Muller, N.R. / Verlinde, C.L. / White, A.C. / Merritt, E.A. / Van Voorhis, W.C. / Maly, D.J.
External linksACS Med Chem Lett / PubMed:21116453
MethodsX-ray diffraction
Resolution1.98 - 2.49 Å
Structure data

PDB-3mwu:
Activated Calcium-Dependent Protein Kinase 1 from Cryptosporidium parvum (CpCDPK1) in complex with bumped kinase inhibitor RM-1-95
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-3n51:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor RM-1-95
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3ncg:
Activated Calcium-Dependent Protein Kinase 1 from Cryptosporidium parvum (CpCDPK1) in complex with bumped kinase inhibitor NM-PP1
Method: X-RAY DIFFRACTION / Resolution: 2.49 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-BK3:
3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-HOH:
WATER

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-BK1:
1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Source
  • cryptosporidium parvum (eukaryote)
  • toxoplasma gondii (eukaryote)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / serine/threonine protein kinase / transferase / calcium-binding / ATP-binding / calmodulin / bumped kinase inhibitor / BKI / Structural Genomics / Medical Structural Genomics of Pathogenic Protozoa / MSGPP / TRANSFERASE-TRANSFERASE INHIBITOR complex

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