Analysis of the Interactions between Arp2/3 Complex and an Inhibitor Arpin by Molecular Dynamics Simulation
Publication type: Journal Article
Publication date: 2017-11-01
scimago Q4
SJR: 0.185
CiteScore: 1.2
Impact factor: —
ISSN: 00063509, 15556654
Biophysics
Abstract
The Arp2/3 complex is one of the main regulators of the actin cytoskeleton and a basic molecular machine that nucleates the branched actin filaments. In this work, we studied the interaction of the Arp2/3 complex with its inhibitor, arpin, and revealed the amino-acid residues that are responsible for complex formation. The free-energy calculation for arpin binding to the Arp2/3 complex was performed using umbrella sampling. It has been shown that the dissociation constant of the Arp2/3–arpin complex is higher on average than that of Arp2/3 complexes with other inhibitors. Two arpin binding sites with different affinities were identified on the surface of the Arp2/3 complex. The mechanism of the inhibition of the Arp2/3 complex by arpin is discussed.
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Popinako A. V. et al. Analysis of the Interactions between Arp2/3 Complex and an Inhibitor Arpin by Molecular Dynamics Simulation // Biophysics (Russian Federation). 2017. Vol. 62. No. 6. pp. 885-891.
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Popinako A. V., Antonov M. Yu., Chemeris A. S., Shaitan K. V., Sokolova O. S. Analysis of the Interactions between Arp2/3 Complex and an Inhibitor Arpin by Molecular Dynamics Simulation // Biophysics (Russian Federation). 2017. Vol. 62. No. 6. pp. 885-891.
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TY - JOUR
DO - 10.1134/S0006350917060203
UR - https://doi.org/10.1134/S0006350917060203
TI - Analysis of the Interactions between Arp2/3 Complex and an Inhibitor Arpin by Molecular Dynamics Simulation
T2 - Biophysics (Russian Federation)
AU - Popinako, A V
AU - Antonov, M Yu
AU - Chemeris, A S
AU - Shaitan, K V
AU - Sokolova, O. S.
PY - 2017
DA - 2017/11/01
PB - Pleiades Publishing
SP - 885-891
IS - 6
VL - 62
SN - 0006-3509
SN - 1555-6654
ER -
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@article{2017_Popinako,
author = {A V Popinako and M Yu Antonov and A S Chemeris and K V Shaitan and O. S. Sokolova},
title = {Analysis of the Interactions between Arp2/3 Complex and an Inhibitor Arpin by Molecular Dynamics Simulation},
journal = {Biophysics (Russian Federation)},
year = {2017},
volume = {62},
publisher = {Pleiades Publishing},
month = {nov},
url = {https://doi.org/10.1134/S0006350917060203},
number = {6},
pages = {885--891},
doi = {10.1134/S0006350917060203}
}
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Popinako, A. V., et al. “Analysis of the Interactions between Arp2/3 Complex and an Inhibitor Arpin by Molecular Dynamics Simulation.” Biophysics (Russian Federation), vol. 62, no. 6, Nov. 2017, pp. 885-891. https://doi.org/10.1134/S0006350917060203.
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