Structure Prediction and Binding Site Analysis of Hepatotoxic Microcystin-LR Degrading MlrC-Like Protein from &lt;i&gt;Burkholderia&lt;/i&gt; sp. using Computational Approaches

Dhananjaya P Singh,Ratna Prabha,Vivek Keshri,Pc Abhilash

doi:10.3844/ajbsp.2016.1.9

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.

Highlights

IntroductionCyanobacteria are the most prominent photosynthetic prokaryotes in freshwater (lakes, ponds, rivers and estuaries) and marine ecosystem
Cyanobacteria are the most prominent photosynthetic prokaryotes in freshwater and marine ecosystem
Microcystins (MCYSTs) are structurally diverse collection of heptapeptide hepatotoxins which are secreted by different cyanobacterial species e.g. Microcystis, Nostoc, Anabaena and Planktothrix (Carmichael, 1994)

Summary

Introduction

Cyanobacteria are the most prominent photosynthetic prokaryotes in freshwater (lakes, ponds, rivers and estuaries) and marine ecosystem. Microcystins (MCYSTs) are structurally diverse collection of heptapeptide hepatotoxins which are secreted by different cyanobacterial species e.g. Microcystis, Nostoc, Anabaena and Planktothrix (Carmichael, 1994). Many variants of MCYSTs including the most potent MCYST-LR (leucine-arginine) are prominent hepatotoxins and chronic usage even in little quantity in drinking water leads to tumor growth in the human liver (Carmichael, 1994; Falconer, 1991). Owing to these facts, these toxins are grouped as ‘‘probable carcinogenic to humans (group 2B)’’ via the International Agency for Research on Cancer (Grosse, 2006)

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