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 type: Journal Article
Publication date: 2015-04-09
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
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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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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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.
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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.
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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 -
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@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}
}
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MLA
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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.