Issue 25, 2016

Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins

Abstract

Extensive MD simulations combined with QM/MM calculations have been performed on mNeptune1 and mCardinal red fluorescent proteins to establish the reasons behind the red shift of the excitation wavelength of mCardinal with respect to mNeptune1. In both cases, it is seen that Arg197 stabilizes the chromophore but cannot be described as stabilizing preferentially the excited state because of the anchor point of the interaction. The interactions of the linking bonds to the α-helix of both proteins to the chromophore have been analyzed. It has been found that, besides the presence of a strategically placed residue Gln41 in mCardinal, solvation water molecules play an active role in the energetics of the stabilization of the excited state, which is preferentially stabilized in the case of mCardinal in contrast to mNeptune1.

Graphical abstract: Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins

Supplementary files

Article information

Article type
Paper
Submitted
25 Feb 2016
Accepted
01 Jun 2016
First published
02 Jun 2016

Phys. Chem. Chem. Phys., 2016,18, 16964-16976

Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins

P. Armengol, R. Gelabert, M. Moreno and J. M. Lluch, Phys. Chem. Chem. Phys., 2016, 18, 16964 DOI: 10.1039/C6CP01297C

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