Photochemistry and Photobiology, volume 87, issue 3, pages 564-573
Computational characterization of reaction intermediates in the photocycle of the sensory domain of the appa blue light photoreceptor
Publication type: Journal Article
Publication date: 2010-11-17
Journal:
Photochemistry and Photobiology
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 3.3
ISSN: 00318655, 17511097
Biochemistry
Physical and Theoretical Chemistry
General Medicine
Abstract
The AppA protein with the BLUF (blue light using flavin adenine dinucleotide) domain is a blue light photoreceptor that cycle between dark‐adapted and light‐induced functional states. We characterized possible reaction intermediates in the photocycle of AppA BLUF. Molecular dynamics (MD), quantum chemical and quantum mechanical–molecular mechanical (QM/MM) calculations were carried out to describe several stable structures of a molecular system modeling the protein. The coordinates of heavy atoms from the crystal structure (PDB code 2IYG) of the protein in the dark state served as starting point for 10 ns MD simulations. Representative MD frames were used in QM(B3LYP/cc‐pVDZ)/MM(AMBER) calculations to locate minimum energy configurations of the model system. Vertical electronic excitation energies were estimated for the molecular clusters comprising the quantum subsystems of the QM/MM optimized structures using the SOS‐CIS(D) quantum chemistry method. Computational results support the occurrence of photoreaction intermediates that are characterized by spectral absorption bands between those of the dark and light states. They agree with crystal structures of reaction intermediates (PDB code 2IYI) observed in the AppA BLUF domain. Transformations of the Gln63 side chain stimulated by photo‐excitation and performed with the assistance of the chromophore and the Met106 side chain are responsible for these intermediates.
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1 publication, 3.85%
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1 publication, 3.85%
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- We do not take into account publications that without a DOI.
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Khrenova M. G. et al. Computational characterization of reaction intermediates in the photocycle of the sensory domain of the appa blue light photoreceptor // Photochemistry and Photobiology. 2010. Vol. 87. No. 3. pp. 564-573.
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Khrenova M. G., Domratcheva T., Schlichting I., Grigorenko B. L., Nemukhin A. V. Computational characterization of reaction intermediates in the photocycle of the sensory domain of the appa blue light photoreceptor // Photochemistry and Photobiology. 2010. Vol. 87. No. 3. pp. 564-573.
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TY - JOUR
DO - 10.1111/j.1751-1097.2010.00861.x
UR - https://doi.org/10.1111%2Fj.1751-1097.2010.00861.x
TI - Computational characterization of reaction intermediates in the photocycle of the sensory domain of the appa blue light photoreceptor
T2 - Photochemistry and Photobiology
AU - Khrenova, Maria G
AU - Domratcheva, Tatiana
AU - Schlichting, Ilme
AU - Grigorenko, Bella L
AU - Nemukhin, Alexander V
PY - 2010
DA - 2010/11/17 00:00:00
PB - Wiley
SP - 564-573
IS - 3
VL - 87
SN - 0031-8655
SN - 1751-1097
ER -
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@article{2010_Khrenova,
author = {Maria G Khrenova and Tatiana Domratcheva and Ilme Schlichting and Bella L Grigorenko and Alexander V Nemukhin},
title = {Computational characterization of reaction intermediates in the photocycle of the sensory domain of the appa blue light photoreceptor},
journal = {Photochemistry and Photobiology},
year = {2010},
volume = {87},
publisher = {Wiley},
month = {nov},
url = {https://doi.org/10.1111%2Fj.1751-1097.2010.00861.x},
number = {3},
pages = {564--573},
doi = {10.1111/j.1751-1097.2010.00861.x}
}
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MLA
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Khrenova, Maria G., et al. “Computational characterization of reaction intermediates in the photocycle of the sensory domain of the appa blue light photoreceptor.” Photochemistry and Photobiology, vol. 87, no. 3, Nov. 2010, pp. 564-573. https://doi.org/10.1111%2Fj.1751-1097.2010.00861.x.