Journal of Physical Chemistry B, volume 121, issue 43, pages 10018-10025
Mutants of the Flavoprotein iLOV as Prospective Red-Shifted Fluorescent Markers
Publication type: Journal Article
Publication date: 2017-10-20
Journal:
Journal of Physical Chemistry B
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor: 3.3
ISSN: 15206106, 15205207
Materials Chemistry
Surfaces, Coatings and Films
Physical and Theoretical Chemistry
Abstract
We report on novel variants of the flavin-based fluorescent protein iLOV with absorption and emission optical bands shifted to the longer wavelengths relative to their precursor. First attempts (J. Phys. Chem. B 2015, 119, 5176; 2016, 120, 3344) to improve spectral properties of iLOV, a fluorescent marker in living cells, showed that single point mutation Q489K could lead to a promising variant, but its realization was not successful due to unfavorable conformation of the flexible lysine side chain pointing away from the chromophore. The results of molecular simulations presented in this work evidence that location of the charged lysine residue near the chromophore isoalloxazine ring can be fixed by introducing additional mutations in iLOV. Several suggested protein variants are characterized by using classical and QM/MM molecular dynamics simulations followed by optimization of structures in the ground and excited states. Transition energies between the S0 and S1 states are computed by using the advanced quantum chemical methods TD-DFT, SOS-CIS(D), and XMCQDPT2. According to our simulations, the chromophore-containing pockets for the red-shifted iLOV variants containing lysine either at position 392 (V392K/F410V/A426S) or at position 489 (Q489K/L470T) should be stable and exhibit absorption and emission bands red-shifted by 40-50 nm relative to iLOV.
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Khrenova M. G. et al. Mutants of the Flavoprotein iLOV as Prospective Red-Shifted Fluorescent Markers // Journal of Physical Chemistry B. 2017. Vol. 121. No. 43. pp. 10018-10025.
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Khrenova M. G., Meteleshko Y. I., Nemukhin A. Mutants of the Flavoprotein iLOV as Prospective Red-Shifted Fluorescent Markers // Journal of Physical Chemistry B. 2017. Vol. 121. No. 43. pp. 10018-10025.
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TY - JOUR
DO - 10.1021/acs.jpcb.7b07533
UR - https://doi.org/10.1021%2Facs.jpcb.7b07533
TI - Mutants of the Flavoprotein iLOV as Prospective Red-Shifted Fluorescent Markers
T2 - Journal of Physical Chemistry B
AU - Meteleshko, Yulia I
AU - Khrenova, Maria G.
AU - Nemukhin, Alexander
PY - 2017
DA - 2017/10/20 00:00:00
PB - American Chemical Society (ACS)
SP - 10018-10025
IS - 43
VL - 121
SN - 1520-6106
SN - 1520-5207
ER -
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@article{2017_Khrenova,
author = {Yulia I Meteleshko and Maria G. Khrenova and Alexander Nemukhin},
title = {Mutants of the Flavoprotein iLOV as Prospective Red-Shifted Fluorescent Markers},
journal = {Journal of Physical Chemistry B},
year = {2017},
volume = {121},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021%2Facs.jpcb.7b07533},
number = {43},
pages = {10018--10025},
doi = {10.1021/acs.jpcb.7b07533}
}
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Khrenova, Maria G., et al. “Mutants of the Flavoprotein iLOV as Prospective Red-Shifted Fluorescent Markers.” Journal of Physical Chemistry B, vol. 121, no. 43, Oct. 2017, pp. 10018-10025. https://doi.org/10.1021%2Facs.jpcb.7b07533.