Journal of Physical Chemistry B, volume 119, issue 16, pages 5176-5183

Theoretical characterization of the flavin-based fluorescent protein iLOV and its Q489K mutant

Publication typeJournal Article
Publication date2015-04-09
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor3.3
ISSN15206106, 15205207
Materials Chemistry
Surfaces, Coatings and Films
Physical and Theoretical Chemistry
Abstract
The iLOV protein is one of the most promising members of the family of engineered flavin-based fluorescent proteins (FbFPs), considered as an alternative to the green fluorescent protein family. We modeled the spectral properties of iLOV using quantum chemistry, quantum mechanics/molecular mechanics (QM/MM), and molecular dynamics approaches. Computational results predict that the conserved Gln489 side chain in iLOV adopts two almost equally populated conformations, Glnin and Glnout, altering hydrogen bonding near the flavin chromophore. Formation of the flavinN5-Gln489 and flavinO4-Gln489 hydrogen bonds in the case of Glnin accounts for the pronounced shifts of the flavin absorption and fluorescence maxima to the longer wavelengths. Following these results, we propose to introduce a point mutation in iLOV, Q489K, with the aim to obtain a more red-shifted variant. According to our simulations, this mutation should lead to a considerable, about 50 nm, red shift of the absorption and emission band maxima, thus introducing a new color in the FbFP palette.

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Khrenova M. G. et al. Theoretical characterization of the flavin-based fluorescent protein iLOV and its Q489K mutant // Journal of Physical Chemistry B. 2015. Vol. 119. No. 16. pp. 5176-5183.
GOST all authors (up to 50) Copy
Khrenova M. G., Nemukhin A., Domratcheva T. Theoretical characterization of the flavin-based fluorescent protein iLOV and its Q489K mutant // Journal of Physical Chemistry B. 2015. Vol. 119. No. 16. pp. 5176-5183.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1021/acs.jpcb.5b01299
UR - https://doi.org/10.1021%2Facs.jpcb.5b01299
TI - Theoretical characterization of the flavin-based fluorescent protein iLOV and its Q489K mutant
T2 - Journal of Physical Chemistry B
AU - Khrenova, Maria G.
AU - Nemukhin, Alexander
AU - Domratcheva, Tatiana
PY - 2015
DA - 2015/04/09 00:00:00
PB - American Chemical Society (ACS)
SP - 5176-5183
IS - 16
VL - 119
SN - 1520-6106
SN - 1520-5207
ER -
BibTex |
Cite this
BibTex Copy
@article{2015_Khrenova
author = {Maria G. Khrenova and Alexander Nemukhin and Tatiana Domratcheva},
title = {Theoretical characterization of the flavin-based fluorescent protein iLOV and its Q489K mutant},
journal = {Journal of Physical Chemistry B},
year = {2015},
volume = {119},
publisher = {American Chemical Society (ACS)},
month = {apr},
url = {https://doi.org/10.1021%2Facs.jpcb.5b01299},
number = {16},
pages = {5176--5183},
doi = {10.1021/acs.jpcb.5b01299}
}
MLA
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MLA Copy
Khrenova, Maria G., et al. “Theoretical characterization of the flavin-based fluorescent protein iLOV and its Q489K mutant.” Journal of Physical Chemistry B, vol. 119, no. 16, Apr. 2015, pp. 5176-5183. https://doi.org/10.1021%2Facs.jpcb.5b01299.
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