Journal of Molecular Neuroscience

, том 52 , издание 3 , страницы 434-445

Molecular modeling evidence for His438 flip in the mechanism of butyrylcholinesterase hysteretic behavior

Тип публикации: Journal Article

Дата публикации: 2013-12-06

Springer Nature

Journal of Molecular Neuroscience

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CiteScore: 7.0

Impact factor: 2.7

ISSN: 08958696, 15591166

DOI: 10.1007/s12031-013-0178-2

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PubMed ID: 24310732

General Medicine

Cellular and Molecular Neuroscience

Краткое описание

Cholinesterases display a hysteretic behavior with certain substrates and irreversible inhibitors. For years, this behavior has remained puzzling. However, several lines of evidence indicated that it is caused by perturbation of the catalytic triad and its water environment. In the present study, using molecular dynamics simulations of Ala328Cys BuChE mutant and wild-type BuChE in the absence and presence of a co-solvent (sucrose, glycerol), we provide evidence that hysteresis originates in a flip of the catalytic triad histidine (His438). This event is controlled by water molecules that interact with active site residues. The physiological significance of this phenomenon is still an issue.

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Кулакова Анна

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Московский государственный университет имени М.В. Ломоносова

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Lushchekina S. V. et al. Molecular modeling evidence for His438 flip in the mechanism of butyrylcholinesterase hysteretic behavior // Journal of Molecular Neuroscience. 2013. Vol. 52. No. 3. pp. 434-445.

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Lushchekina S. V., Nemukhin A. V., VARFOLOMEEV S. D., Masson P. Molecular modeling evidence for His438 flip in the mechanism of butyrylcholinesterase hysteretic behavior // Journal of Molecular Neuroscience. 2013. Vol. 52. No. 3. pp. 434-445.

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TY - JOUR

DO - 10.1007/s12031-013-0178-2

UR - https://doi.org/10.1007/s12031-013-0178-2

TI - Molecular modeling evidence for His438 flip in the mechanism of butyrylcholinesterase hysteretic behavior

T2 - Journal of Molecular Neuroscience

AU - Lushchekina, Sofya V.

AU - Nemukhin, Alexander V

AU - VARFOLOMEEV, Sergei D.

AU - Masson, Patrick

PY - 2013

DA - 2013/12/06

PB - Springer Nature

SP - 434-445

IS - 3

VL - 52

PMID - 24310732

SN - 0895-8696

SN - 1559-1166

ER -

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@article{2013_Lushchekina,

author = {Sofya V. Lushchekina and Alexander V Nemukhin and Sergei D. VARFOLOMEEV and Patrick Masson},

title = {Molecular modeling evidence for His438 flip in the mechanism of butyrylcholinesterase hysteretic behavior},

journal = {Journal of Molecular Neuroscience},

year = {2013},

volume = {52},

publisher = {Springer Nature},

month = {dec},

url = {https://doi.org/10.1007/s12031-013-0178-2},

number = {3},

pages = {434--445},

doi = {10.1007/s12031-013-0178-2}

}

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Lushchekina, Sofya V., et al. “Molecular modeling evidence for His438 flip in the mechanism of butyrylcholinesterase hysteretic behavior.” Journal of Molecular Neuroscience, vol. 52, no. 3, Dec. 2013, pp. 434-445. https://doi.org/10.1007/s12031-013-0178-2.