Structure Prediction and Binding Site Analysis of Hepatotoxic Microcystin-LR Degrading MlrC-Like Protein from Burkholderia sp. using Computational Approaches

Abstract

Microcystin-LR (MCYST-LR) is a well characterized hepatotoxic heptapeptide produced by various species of cyanobacteria including Microcystis aeruginosa. Burkholderia is a genus of bacteria with cyanobacterial toxins degrading property. This study predicts the structure of microcystin degrading MlrC-like protein from Burkholderia sp. strain CCGE1002 that has microcystin degradation capability. Binding interaction of MlrC-like protein with MCYST-LR was studied. Three-dimensional model of MlrC-like protein was generated using composite modeling based I-TASSER server. The model was further assessed through different computational approaches. The generated model was found comparable to experimental structures. MCYST-LR was used for docking with predicted model to investigate ligand-protein interaction. The study provides the structural insight into the binding mode of MlrC-like protein of Burkholderia sp. with MCYST-LR and could be further helpful in designing modeling inhibitors for MCYST-LR.