Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase
Publication type: Journal Article
Publication date: 2017-06-23
scimago Q1
wos Q1
SJR: 3.782
CiteScore: 19.5
Impact factor: 13.1
ISSN: 21555435
General Chemistry
Catalysis
Abstract
Lipoxygenases (LOXs) are a family of enzymes that catalyze the highly specific hydroperoxidation of polyunsaturated fatty acids, such as arachidonic acid. Different stereo- or/and regioisomer hydroperoxidation products lead later to different metabolites that exert opposite physiological effects in the animal body and play a central role in inflammatory processes. The Gly-Ala switch of a single residue is crucial for the stereo- and regiocontrol in many lipoxygenases. Herein, we have combined molecular dynamics simulations with quantum mechanics/molecular mechanics calculations to study the hydrogen abstraction step and the molecular oxygen addition step of the hydroperoxidation reaction of arachidonic acid catalyzed by both wild-type Coral 8R-LOX and its Gly427Ala mutant. We have obtained a detailed molecular understanding of this Ala-versus-Gly concept. In wild type, molecular oxygen adds to C8 of arachidonic acid with an R stereochemistry. In the mutant, Ala427 pushes Leu385, blocks the region over C8,...
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17
Total citations:
17
Citations from 2024:
1
(5.88%)
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Saura P. et al. Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase // ACS Catalysis. 2017. Vol. 7. No. 7. pp. 4854-4866.
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Saura P., Suardíaz R., Masgrau L., González-Lafont A., Rosta E., Lluch J. M. Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase // ACS Catalysis. 2017. Vol. 7. No. 7. pp. 4854-4866.
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TY - JOUR
DO - 10.1021/acscatal.7b00842
UR - https://doi.org/10.1021/acscatal.7b00842
TI - Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase
T2 - ACS Catalysis
AU - Saura, Patricia
AU - Suardíaz, R
AU - Masgrau, Laura
AU - González-Lafont, Angels
AU - Rosta, Edina
AU - Lluch, José M.
PY - 2017
DA - 2017/06/23
PB - American Chemical Society (ACS)
SP - 4854-4866
IS - 7
VL - 7
SN - 2155-5435
ER -
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BibTex (up to 50 authors)
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@article{2017_Saura,
author = {Patricia Saura and R Suardíaz and Laura Masgrau and Angels González-Lafont and Edina Rosta and José M. Lluch},
title = {Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase},
journal = {ACS Catalysis},
year = {2017},
volume = {7},
publisher = {American Chemical Society (ACS)},
month = {jun},
url = {https://doi.org/10.1021/acscatal.7b00842},
number = {7},
pages = {4854--4866},
doi = {10.1021/acscatal.7b00842}
}
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MLA
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Saura, Patricia, et al. “Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase.” ACS Catalysis, vol. 7, no. 7, Jun. 2017, pp. 4854-4866. https://doi.org/10.1021/acscatal.7b00842.