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Prediction of the three-dimensional structure of aflatoxin of Aspergillus flavus by homology modelling.

ABSTRACT: Aflatoxins are polyketide-derived secondary metabolites produced by Aspergillus spp. The toxic effects of aflatoxins have adverse consequences for human health and agricultural economics. The aflR gene, a regulatory gene for aflatoxin biosynthesis, encodes a protein containing a zinc-finger DNA-binding motif. AFLR-Protein three-dimensional model was generated using Robetta server. The modeled AFLR-Protein was further optimization and validation using Rampage. In the simulations, we monitored the backbone atoms and the C-?-helix of the modeled protein. The low RMSD and the simulation time indicate that, as expected, the 3D structural model of AFLR-protein represents a stable folding conformation. This study paves the way for generating computer molecular models for proteins whose crystal structures are not available and which would aid in detailed molecular mechanism of inhibition of aflatoxin.

SUBMITTER: Kasoju A

PROVIDER: S-EPMC3449368 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature

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Prediction of the three-dimensional structure of aflatoxin of Aspergillus flavus by homology modelling.

Kasoju Aruna A Narasu M Lakshmi ML Muvva Charuvaka C Subbarao Bathula Vv BV

Bioinformation 20120721 14

Aflatoxins are polyketide-derived secondary metabolites produced by Aspergillus spp. The toxic effects of aflatoxins have adverse consequences for human health and agricultural economics. The aflR gene, a regulatory gene for aflatoxin biosynthesis, encodes a protein containing a zinc-finger DNA-binding motif. AFLR-Protein three-dimensional model was generated using Robetta server. The modeled AFLR-Protein was further optimization and validation using Rampage. In the simulations, we monitored the ...[more]

PMID: 23055610

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