The Malarial Drug Target Plasmodium falciparum 1-Deoxy-D-Xylulose-5- Phosphate Reductoisomerase (PfDXR): Development of a 3-D Model for Identification of Novel, Structural and Functional Features and for Inhibitor Screening (Supplementary Information)

Jessica   L.   Goble; Matthew   R.   Adendorff; Tjaart   A.P.   de Beer; Linda   L.   Stephens; Gregory   L.   Blatch

Protein & Peptide Letters

Author(s): Jessica L. Goble, Matthew R. Adendorff, Tjaart A.P. de Beer, Linda L. Stephens and Gregory L. Blatch

DOI: 10.2174/092986610789909548

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The Malarial Drug Target Plasmodium falciparum 1-Deoxy-D-Xylulose-5- Phosphate Reductoisomerase (PfDXR): Development of a 3-D Model for Identification of Novel, Structural and Functional Features and for Inhibitor Screening (Supplementary Information)

Page: [109 - 120] Pages: 12

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Abstract

A three-dimensional model of the malarial drug target protein PfDXR was generated, and validated using structure-checking programs and protein docking studies. Structural and functional features unique to PfDXR were identified using the model and comparative sequence analyses with apicomplexan and non-apicomplexan DXR proteins. Furthermore, we have used the model to develop an efficient approach to screen for potential tool compounds for use in the rational design of novel DXR inhibitors.

Keywords: PfDXR, antimalarial, apicomplexan, inhibitors, fosmidomycin, binding affinity, IC50

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