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
Protein & Peptide Letters
Title: 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)
Volume: 17 Issue: 1
Author(s): Jessica L. Goble, Matthew R. Adendorff, Tjaart A.P. de Beer, Linda L. Stephens and Gregory L. Blatch
Affiliation:
Keywords: PfDXR, antimalarial, apicomplexan, inhibitors, fosmidomycin, binding affinity, IC50
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.
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Goble L. Jessica, Adendorff R. Matthew, de Beer A.P. Tjaart, Stephens L. Linda and Blatch L. Gregory, 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), Protein & Peptide Letters 2010; 17 (1) . https://dx.doi.org/10.2174/092986610789909548
DOI https://dx.doi.org/10.2174/092986610789909548 |
Print ISSN 0929-8665 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5305 |
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