Moscow University Chemistry Bulletin, volume 75, issue 3, pages 167-171
Molecular Mechanism of Stereospecificity toward D-Leucine of the Transaminase from Desulfohalobium retbaense Revealed by Molecular Dynamic Simulations
Publication type: Journal Article
Publication date: 2020-05-01
Journal:
Moscow University Chemistry Bulletin
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ISSN: 00271314, 19350260
General Chemistry
Abstract
The results of a molecular dynamics study of the molecular mechanism of the experimentally observed specificity of the transaminase from Desulfohalobium retbaense (Dret) to the D-isomer of leucine are presented. A full-atom 3D model of Dret is constructed based on the data on the primary sequence and the information on the crystal structures of the related enzymes. The analysis of the trajectories of the molecular dynamics demonstrates that, upon the formation of the enzyme-substrate complex with D-leucine, the α-COO– group of the substrate forms stable hydrogen bonds with the Arg54* residue, which promotes the proper orientation of the substrate in the active site. The formation of the complex with the L-isomer of leucine leads to disraption of these hydrogen bonds and of the structure of the active site.
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Khrenova M. G. et al. Molecular Mechanism of Stereospecificity toward D-Leucine of the Transaminase from Desulfohalobium retbaense Revealed by Molecular Dynamic Simulations // Moscow University Chemistry Bulletin. 2020. Vol. 75. No. 3. pp. 167-171.
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Khrenova M. G., Zavyalova S. A., Bezsudnova E. Yu. Molecular Mechanism of Stereospecificity toward D-Leucine of the Transaminase from Desulfohalobium retbaense Revealed by Molecular Dynamic Simulations // Moscow University Chemistry Bulletin. 2020. Vol. 75. No. 3. pp. 167-171.
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TY - JOUR
DO - 10.3103/S0027131420030050
UR - https://doi.org/10.3103%2FS0027131420030050
TI - Molecular Mechanism of Stereospecificity toward D-Leucine of the Transaminase from Desulfohalobium retbaense Revealed by Molecular Dynamic Simulations
T2 - Moscow University Chemistry Bulletin
AU - Khrenova, M. G.
AU - Zavyalova, S A
AU - Bezsudnova, E Yu
PY - 2020
DA - 2020/05/01 00:00:00
PB - Pleiades Publishing
SP - 167-171
IS - 3
VL - 75
SN - 0027-1314
SN - 1935-0260
ER -
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@article{2020_Khrenova,
author = {M. G. Khrenova and S A Zavyalova and E Yu Bezsudnova},
title = {Molecular Mechanism of Stereospecificity toward D-Leucine of the Transaminase from Desulfohalobium retbaense Revealed by Molecular Dynamic Simulations},
journal = {Moscow University Chemistry Bulletin},
year = {2020},
volume = {75},
publisher = {Pleiades Publishing},
month = {may},
url = {https://doi.org/10.3103%2FS0027131420030050},
number = {3},
pages = {167--171},
doi = {10.3103/S0027131420030050}
}
Cite this
MLA
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Khrenova, M. G., et al. “Molecular Mechanism of Stereospecificity toward D-Leucine of the Transaminase from Desulfohalobium retbaense Revealed by Molecular Dynamic Simulations.” Moscow University Chemistry Bulletin, vol. 75, no. 3, May. 2020, pp. 167-171. https://doi.org/10.3103%2FS0027131420030050.
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