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Bioorg Med Chem ; 12(11): 2937-50, 2004 Jun 01.
Article in English | MEDLINE | ID: mdl-15142553

ABSTRACT

Recent identification of the sterol 14-alpha demethylase genes (CYP51 A and B) from Aspergillus fumigatus and other species by Mellado et al. (J. Clin. Microbiol. 2001, 39(7), 2431-2438), has opened up possibilities of investigating the interactions of azole antifungals with the enzyme(s) from fungi. This study describes for the first time, a model of the three-dimensional structure of A. fumigatus 14-alpha demethylase (AF-CYP51A), using the crystal structure of Mycobacterium tuberculosis 14-alpha demethylase (PDB code:1EA1) as a template. The paper also describes the various interactions between azole antifungals and the target from A. fumigatus (AF-CYP51A). Quantitative evaluation of these interactions is done using COMBINE analysis to understand contributions of active site residues to ligand activity. It also provides explanation for the activity/inactivity of different ligands for AF-CYP51A.


Subject(s)
Antifungal Agents/chemistry , Antifungal Agents/metabolism , Aspergillus fumigatus/enzymology , Azoles/chemistry , Azoles/metabolism , Cytochrome P-450 Enzyme System/chemistry , Cytochrome P-450 Enzyme System/metabolism , Fungal Proteins/chemistry , Fungal Proteins/metabolism , Amino Acid Motifs , Antifungal Agents/pharmacology , Azoles/pharmacology , Binding Sites , Computational Biology , Cytochrome P-450 Enzyme System/genetics , Drug Design , Fungal Proteins/genetics , Ligands , Models, Molecular , Molecular Sequence Data , Sequence Alignment
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