Journal of Physical Chemistry B, volume 117, issue 8, pages 2369-2377
Photoinduced electron transfer facilitates tautomerization of the conserved signaling glutamine side chain in BLUF protein light sensors
Publication type: Journal Article
Publication date: 2013-02-13
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 BLUF domain (sensor of blue light using flavin adenine dinucleotide) from a bacterial photoreceptor protein AppA undergoes a cascade of chemical transformations, including hydrogen bond rearrangements around the flavin adenine dinucleotide (FAD) chromophore, in response to light illumination. These transformations are initiated by photoinduced electron and proton transfer from a tyrosine residue to the photoexcited flavin which is assisted by a glutamine residue. According to the recent studies, the proton-coupled electron transfer leads to formation of a radical-pair intermediate Tyr•···FADH• and a tautomeric EE form of glutamine in the ground electronic state. This intermediate is a precursor of the light-induced state of the BLUF photoreceptor implicated in biological signaling. In order to describe evolution of the radical pair, we computed reaction pathways on the ground state potential energy surface employing quantum-chemical calculations in the DFT PBE0/cc-pVDZ approximation for a molecular cluster mimicking the chromophore containing pocket of the AppA BLUF protein. We found a minimum-energy pathway comprised of the following consecutive reaction steps: (1) rotation of the imidic group of the EE glutamine side chain around the Cγ-Cδ bond; (2) flip of the OεH group and formation of the ZE form of the glutamine side chain; and (3) biradical recombination via coupled proton and electron transfer, leading to the ZZ form of the glutamine side chain. The potential-energy barriers for stages 1-3 do not exceed 9 kcal/mol. Energy barrier 3 describing the ZE to ZZ glutamine tautomerization is significantly smaller in the BLUF model than in isolated glutamine, since tautomerization in BLUF is facilitated by electron transfer and radical recombination. Thus, our study shows that tautomerization of the conserved glutamine is coupled to the light-induced electron transfer process in BLUF and, thus, is a viable candidate for the photoactivation mechanism which at present is very much debated.
Citations by journals
1
2
3
4
5
6
7
|
|
Journal of Physical Chemistry B
|
Journal of Physical Chemistry B
7 publications, 14.29%
|
Journal of the American Chemical Society
|
Journal of the American Chemical Society
3 publications, 6.12%
|
Biochemistry
|
Biochemistry
2 publications, 4.08%
|
Physical Chemistry Chemical Physics
|
Physical Chemistry Chemical Physics
2 publications, 4.08%
|
Biophysical Reviews
|
Biophysical Reviews
2 publications, 4.08%
|
Organic Chemistry Frontiers
|
Organic Chemistry Frontiers
2 publications, 4.08%
|
Proceedings of the National Academy of Sciences of the United States of America
|
Proceedings of the National Academy of Sciences of the United States of America
2 publications, 4.08%
|
Russian Chemical Bulletin
|
Russian Chemical Bulletin
1 publication, 2.04%
|
Chemical Physics Letters
|
Chemical Physics Letters
1 publication, 2.04%
|
Moscow University Chemistry Bulletin
|
Moscow University Chemistry Bulletin
1 publication, 2.04%
|
Journal of Chemical Information and Modeling
|
Journal of Chemical Information and Modeling
1 publication, 2.04%
|
Springer Series in Chemical Physics
|
Springer Series in Chemical Physics
1 publication, 2.04%
|
Methods in Molecular Biology
|
Methods in Molecular Biology
1 publication, 2.04%
|
Molecules
|
Molecules
1 publication, 2.04%
|
Journal of Physical Chemistry Letters
|
Journal of Physical Chemistry Letters
1 publication, 2.04%
|
Interface Focus
|
Interface Focus
1 publication, 2.04%
|
Plants
|
Plants
1 publication, 2.04%
|
Frontiers in Molecular Biosciences
|
Frontiers in Molecular Biosciences
1 publication, 2.04%
|
Photochemical and Photobiological Sciences
|
Photochemical and Photobiological Sciences
1 publication, 2.04%
|
Nature Chemical Biology
|
Nature Chemical Biology
1 publication, 2.04%
|
Nature Computational Science
|
Nature Computational Science
1 publication, 2.04%
|
Journal of Photochemistry and Photobiology A: Chemistry
|
Journal of Photochemistry and Photobiology A: Chemistry
1 publication, 2.04%
|
PLoS ONE
|
PLoS ONE
1 publication, 2.04%
|
Chemical Physics
|
Chemical Physics
1 publication, 2.04%
|
FEBS Journal
|
FEBS Journal
1 publication, 2.04%
|
Journal of Computational Chemistry
|
Journal of Computational Chemistry
1 publication, 2.04%
|
Chemical Reviews
|
Chemical Reviews
1 publication, 2.04%
|
Accounts of Chemical Research
|
Accounts of Chemical Research
1 publication, 2.04%
|
Faraday Discussions
|
Faraday Discussions
1 publication, 2.04%
|
Chemical Science
|
Chemical Science
1 publication, 2.04%
|
1
2
3
4
5
6
7
|
Citations by publishers
2
4
6
8
10
12
14
16
18
|
|
American Chemical Society (ACS)
|
American Chemical Society (ACS)
17 publications, 34.69%
|
Springer Nature
|
Springer Nature
8 publications, 16.33%
|
Royal Society of Chemistry (RSC)
|
Royal Society of Chemistry (RSC)
6 publications, 12.24%
|
Elsevier
|
Elsevier
4 publications, 8.16%
|
Pleiades Publishing
|
Pleiades Publishing
3 publications, 6.12%
|
Multidisciplinary Digital Publishing Institute (MDPI)
|
Multidisciplinary Digital Publishing Institute (MDPI)
2 publications, 4.08%
|
Wiley
|
Wiley
2 publications, 4.08%
|
Proceedings of the National Academy of Sciences (PNAS)
|
Proceedings of the National Academy of Sciences (PNAS)
2 publications, 4.08%
|
The Royal Society
|
The Royal Society
1 publication, 2.04%
|
Frontiers Media S.A.
|
Frontiers Media S.A.
1 publication, 2.04%
|
Public Library of Science (PLoS)
|
Public Library of Science (PLoS)
1 publication, 2.04%
|
American Society for Biochemistry and Molecular Biology
|
American Society for Biochemistry and Molecular Biology
1 publication, 2.04%
|
2
4
6
8
10
12
14
16
18
|
- 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.
{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2013,2014,2015,2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[0,0,0,0,0,0,0,0,0,0,0,0],"codes":[0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["","","","","","","","","","","",""],"datasets":[{"label":"Citations number","data":[4,10,4,1,5,4,2,1,5,2,9,2],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["8.16","20.41","8.16","2.04","10.2","8.16","4.08","2.04","10.2","4.08","18.37","4.08"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["Journal of Physical Chemistry B","Journal of the American Chemical Society","Biochemistry","Physical Chemistry Chemical Physics","Biophysical Reviews","Organic Chemistry Frontiers","Proceedings of the National Academy of Sciences of the United States of America","Russian Chemical Bulletin","Chemical Physics Letters","Moscow University Chemistry Bulletin","Journal of Chemical Information and Modeling","Springer Series in Chemical Physics","Methods in Molecular Biology","Molecules","Journal of Physical Chemistry Letters","Interface Focus","Plants","Frontiers in Molecular Biosciences","Photochemical and Photobiological Sciences","Nature Chemical Biology","Nature Computational Science","Journal of Photochemistry and Photobiology A: Chemistry","PLoS ONE","Chemical Physics","FEBS Journal","Journal of Computational Chemistry","Chemical Reviews","Accounts of Chemical Research","Faraday Discussions","Chemical Science"],"ids":[14990,4813,9964,1773,79,3991,306,10918,5579,10010,13608,13315,3516,1770,21963,12465,17251,3133,2532,17718,28387,18164,24963,11321,9481,423,13718,1526,19474,9646],"codes":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/mxFdPe9qujsfvfYfcN0QOclAiYORFb0xrRlwV8gs_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/BHBStD1OkQqtKFRRjS5njgNe7bXCAEgaDQVK7GTA_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/4QWA67eqfcfyOiA8Wk7YnqroHFqQbTsmDJUYTCTg_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/PRGhlgB4OKRltSNtT39eA6wlnOTGRap1QQ6FQHih_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp"],"datasets":[{"label":"","data":[7,3,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[14.29,6.12,4.08,4.08,4.08,4.08,4.08,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04,2.04],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["American Chemical Society (ACS)","Springer Nature","Royal Society of Chemistry (RSC)","Elsevier","Pleiades Publishing","Multidisciplinary Digital Publishing Institute (MDPI)","Wiley","Proceedings of the National Academy of Sciences (PNAS)","The Royal Society","Frontiers Media S.A.","Public Library of Science (PLoS)","American Society for Biochemistry and Molecular Biology"],"ids":[40,8,123,17,101,202,11,162,259,208,344,2090],"codes":[0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/mxFdPe9qujsfvfYfcN0QOclAiYORFb0xrRlwV8gs_medium.webp","\/storage\/images\/resized\/BHBStD1OkQqtKFRRjS5njgNe7bXCAEgaDQVK7GTA_medium.webp","\/storage\/images\/resized\/4QWA67eqfcfyOiA8Wk7YnqroHFqQbTsmDJUYTCTg_medium.webp","\/storage\/images\/resized\/PRGhlgB4OKRltSNtT39eA6wlnOTGRap1QQ6FQHih_medium.webp","\/storage\/images\/resized\/OuA6WPZekwEiUM99mP2pSqj4yHPxHezM6xgLhAjO_medium.webp"],"datasets":[{"label":"","data":[17,8,6,4,3,2,2,2,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[34.69,16.33,12.24,8.16,6.12,4.08,4.08,4.08,2.04,2.04,2.04,2.04],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}
Metrics
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
Khrenova M. G. et al. Photoinduced electron transfer facilitates tautomerization of the conserved signaling glutamine side chain in BLUF protein light sensors // Journal of Physical Chemistry B. 2013. Vol. 117. No. 8. pp. 2369-2377.
GOST all authors (up to 50)
Copy
Khrenova M. G., Nemukhin A., Domratcheva T. Photoinduced electron transfer facilitates tautomerization of the conserved signaling glutamine side chain in BLUF protein light sensors // Journal of Physical Chemistry B. 2013. Vol. 117. No. 8. pp. 2369-2377.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/jp312775x
UR - https://doi.org/10.1021%2Fjp312775x
TI - Photoinduced electron transfer facilitates tautomerization of the conserved signaling glutamine side chain in BLUF protein light sensors
T2 - Journal of Physical Chemistry B
AU - Khrenova, Maria G.
AU - Nemukhin, Alexander
AU - Domratcheva, Tatiana
PY - 2013
DA - 2013/02/13 00:00:00
PB - American Chemical Society (ACS)
SP - 2369-2377
IS - 8
VL - 117
SN - 1520-6106
SN - 1520-5207
ER -
Cite this
BibTex
Copy
@article{2013_Khrenova,
author = {Maria G. Khrenova and Alexander Nemukhin and Tatiana Domratcheva},
title = {Photoinduced electron transfer facilitates tautomerization of the conserved signaling glutamine side chain in BLUF protein light sensors},
journal = {Journal of Physical Chemistry B},
year = {2013},
volume = {117},
publisher = {American Chemical Society (ACS)},
month = {feb},
url = {https://doi.org/10.1021%2Fjp312775x},
number = {8},
pages = {2369--2377},
doi = {10.1021/jp312775x}
}
Cite this
MLA
Copy
Khrenova, Maria G., et al. “Photoinduced electron transfer facilitates tautomerization of the conserved signaling glutamine side chain in BLUF protein light sensors.” Journal of Physical Chemistry B, vol. 117, no. 8, Feb. 2013, pp. 2369-2377. https://doi.org/10.1021%2Fjp312775x.