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Mechanism of chemical reactions in the active site of aspartate N-acetyltransferase NAT8L revealed by molecular modeling

Igor Viktorovich Polyakov 1
Igor Viktorovich Polyakov
, 
Mariya Grigor'evna Khrenova 1, 2
Mariya Grigor'evna Khrenova
, 
Bella Lyudvigovna Grigorenko 1
Bella Lyudvigovna Grigorenko
, 
Alexander Vladimirovich Nemukhin 1, 3
Alexander Vladimirovich Nemukhin
10.1016/j.mencom.2022.11.010
Published 2022-10-21
Communication , Volume 32, Issue 6, 739-741
11
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Polyakov I. V. et al. Mechanism of chemical reactions in the active site of aspartate N-acetyltransferase NAT8L revealed by molecular modeling // Mendeleev Communications. 2022. Vol. 32. No. 6. pp. 739-741.
GOST all authors (up to 50) Copy
Polyakov I. V., Khrenova M. G., Grigorenko B. L., Nemukhin A. V. Mechanism of chemical reactions in the active site of aspartate N-acetyltransferase NAT8L revealed by molecular modeling // Mendeleev Communications. 2022. Vol. 32. No. 6. pp. 739-741.
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TY - JOUR
DO - 10.1016/j.mencom.2022.11.010
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.11.010
TI - Mechanism of chemical reactions in the active site of aspartate N-acetyltransferase NAT8L revealed by molecular modeling
T2 - Mendeleev Communications
AU - Polyakov, Igor Viktorovich
AU - Khrenova, Mariya Grigor'evna
AU - Grigorenko, Bella Lyudvigovna
AU - Nemukhin, Alexander Vladimirovich
PY - 2022
DA - 2022/10/21
PB - Mendeleev Communications
SP - 739-741
IS - 6
VL - 32
ER -
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@article{2022_Polyakov,
author = {Igor Viktorovich Polyakov and Mariya Grigor'evna Khrenova and Bella Lyudvigovna Grigorenko and Alexander Vladimirovich Nemukhin},
title = {Mechanism of chemical reactions in the active site of aspartate N-acetyltransferase NAT8L revealed by molecular modeling},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {Mendeleev Communications},
month = {Oct},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.11.010},
number = {6},
pages = {739--741},
doi = {10.1016/j.mencom.2022.11.010}
}
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Polyakov, Igor Viktorovich, et al. “Mechanism of chemical reactions in the active site of aspartate N-acetyltransferase NAT8L revealed by molecular modeling.” Mendeleev Communications, vol. 32, no. 6, Oct. 2022, pp. 739-741. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.11.010.

Keywords

N-acetyl-l-aspartate
aspartate N-acetyltransferase
Gibbs energy profiles
molecular dynamics
NAT8L
QM/MM potentials
Reaction mechanism

Abstract

The results of a computational study of the synthesis of a key brain metabolite, N-acetyl-l-aspartate, catalyzed by aspartate N-acetyltransferase, encoded by the NAT8L gene, are reported. The reaction Gibbs energy profiles were computed using molecular dynamics simulations with interaction potentials estimated on-the-fly by the quantum mechanics/molecular mechanics QM(PBE0/6-31G**)/MM(CHARMM) approach. The revealed reaction mechanism includes four elementary steps with corresponding activation energies not exceeding 14 kcal mol−1

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