Molecular modelling of the emergence of azole resistance in Mycosphaerella graminicola.

ABSTRACT: A structural rationale for recent emergence of azole (imidazole and triazole) resistance associated with CYP51 mutations in the wheat pathogen Mycosphaerella graminicola is presented, attained by homology modelling of the wild type protein and 13 variant proteins. The novel molecular models of M. graminicola CYP51 are based on multiple homologues, individually identified for each variant, rather than using a single structural scaffold, providing a robust structure-function rationale for the binding of azoles, including important fungal specific regions for which no structural information is available. The wild type binding pocket reveals specific residues in close proximity to the bound azole molecules that are subject to alteration in the variants. This implicates azole ligands as importa

SUBMITTER: Mullins JG 

PROVIDER: S-EPMC3124474 | biostudies-literature | 2011

REPOSITORIES: biostudies-literature