Doklady Biochemistry and Biophysics, volume 495, issue 1, pages 334-337
Computer Modeling of N-Acetylglutamate Synthase: From Primary Structure to Elemental Stages of Catalysis
Polyakov I. V.
1, 2
,
Kniga A E
1
,
Grigorenko B. L.
1, 2
,
Nemukhin A. V.
1, 2
,
Varfolomeev S. D.
1, 2
Publication type: Journal Article
Publication date: 2020-11-01
Journal:
Doklady Biochemistry and Biophysics
Quartile SCImago
Q3
Quartile WOS
Q4
Impact factor: 0.8
ISSN: 16076729, 16083091
General Chemistry
Biochemistry
General Medicine
Biophysics
Abstract
Abstract Three-dimensional full-atom model of the enzyme complex with acetyl-CoA and substrate was constructed on the basis of the primary sequence of amino acid residues of N-acetyl glutamate synthase. Bioinformatics approaches of computer modeling were applied, including multiple sequence alignment, prediction of co-evolutionary contacts, and ab initio folding. On the basis of the results of calculations by classical molecular dynamics and combined quantum and molecular mechanics (QM/MM) methods, the structure of the active site and the reaction mechanism of N-acetylglutamate formation are described. Agreement of the structures of the enzyme–product complexes obtained in computer modeling and in the X-ray studies validates the reliability of modeling predictions.
Citations by journals
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1
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Moscow University Chemistry Bulletin
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Moscow University Chemistry Bulletin
1 publication, 100%
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1
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Citations by publishers
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1
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Pleiades Publishing
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Pleiades Publishing
1 publication, 100%
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1
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Polyakov I. V. et al. Computer Modeling of N-Acetylglutamate Synthase: From Primary Structure to Elemental Stages of Catalysis // Doklady Biochemistry and Biophysics. 2020. Vol. 495. No. 1. pp. 334-337.
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Polyakov I. V., Kniga A. E., Grigorenko B. L., Nemukhin A. V., Varfolomeev S. D. Computer Modeling of N-Acetylglutamate Synthase: From Primary Structure to Elemental Stages of Catalysis // Doklady Biochemistry and Biophysics. 2020. Vol. 495. No. 1. pp. 334-337.
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TY - JOUR
DO - 10.1134/S1607672920060125
UR - https://doi.org/10.1134%2FS1607672920060125
TI - Computer Modeling of N-Acetylglutamate Synthase: From Primary Structure to Elemental Stages of Catalysis
T2 - Doklady Biochemistry and Biophysics
AU - Polyakov, I. V.
AU - Kniga, A E
AU - Nemukhin, A. V.
AU - Grigorenko, B. L.
AU - Varfolomeev, S. D.
PY - 2020
DA - 2020/11/01 00:00:00
PB - Pleiades Publishing
SP - 334-337
IS - 1
VL - 495
SN - 1607-6729
SN - 1608-3091
ER -
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@article{2020_Polyakov,
author = {I. V. Polyakov and A E Kniga and A. V. Nemukhin and B. L. Grigorenko and S. D. Varfolomeev},
title = {Computer Modeling of N-Acetylglutamate Synthase: From Primary Structure to Elemental Stages of Catalysis},
journal = {Doklady Biochemistry and Biophysics},
year = {2020},
volume = {495},
publisher = {Pleiades Publishing},
month = {nov},
url = {https://doi.org/10.1134%2FS1607672920060125},
number = {1},
pages = {334--337},
doi = {10.1134/S1607672920060125}
}
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MLA
Copy
Polyakov, I. V., et al. “Computer Modeling of N-Acetylglutamate Synthase: From Primary Structure to Elemental Stages of Catalysis.” Doklady Biochemistry and Biophysics, vol. 495, no. 1, Nov. 2020, pp. 334-337. https://doi.org/10.1134%2FS1607672920060125.