Comparative Structural Modeling of Six Old Yellow Enzymes (OYEs) from the Necrotrophic Fungus Ascochyta rabiei : Insight into Novel OYE Classes with Differences in Cofactor Binding, Organization of Active Site Residues and Stereopreferences

摘要: Old Yellow Enzyme (OYE1) was the first flavin-dependent enzyme identified and characterized in detail by entire range of physical techniques. Irrespective this scrutiny, true physiological role remains a mystery. In recent study, we systematically OYE proteins from various fungi classified them into three classes viz. Class I, II III. However, there is no information about structural organization III OYEs, eukaryotic OYEs I filamentous fungi. Ascochyta rabiei, phytopathogen which causes blight (AB) chickpea possesses six (ArOYE1-6) belonging to classes. Here carried out comparative homology modeling ArOYEs representing all get an depth idea functional aspects fungal OYEs. The predicted 3D structures A. rabiei were refined evaluated using validation tools for their integrity. Analysis FMN binding environment revealed novel residues involved interaction. ligand para-hydroxybenzaldehyde (PHB) docked active site enzymes interacting analyzed. We observed unique comparison Subsequently, analysis stereopreference through features out, suggesting differences R/S selectivity these proteins. Therefore, our study provides insights binding, different indicates towards enzymes. This basis future investigations biochemical characterization enigmatic