Journal article

QM/MM simulations provide insight into the mechanism of bioluminescence triggering in ctenophore photoproteins

Maryam Molakarimi, Ammar Mohseni, Majid Taghdir, Zaiddodine Pashandi, Michael A Gorman, Michael W Parker, Hossein Naderi-Manesh, Reza H Sajedi

PLOS ONE | PUBLIC LIBRARY SCIENCE | Published : 2017

Abstract

Photoproteins are responsible for light emission in a variety of marine ctenophores and coelenterates. The mechanism of light emission in both families occurs via the same reaction. However, the arrangement of amino acid residues surrounding the chromophore, and the catalytic mechanism of light emission is unknown for the ctenophore photoproteins. In this study, we used quantum mechanics/molecular mechanics (QM/MM) and site-directed mutagenesis studies to investigate the details of the catalytic mechanism in berovin, a member of the ctenophore family. In the absence of a crystal structure of the berovin-substrate complex, molecular docking was used to determine the binding mode of the proton..

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