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Molecular dynamics simulations of mitochondrial uncoupling protein 2
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SYSNO ASEP 0539523 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Molecular dynamics simulations of mitochondrial uncoupling protein 2 Tvůrce(i) Škulj, S. (HR)
Brkljača, Z. (HR)
Kreiter, J. (AT)
Pohl, E. E. (AT)
Vazdar, Mario (UOCHB-X) ORCIDČíslo článku 1214 Zdroj.dok. International Journal of Molecular Sciences. - : MDPI
Roč. 22, č. 3 (2021)Poč.str. 20 s. Jazyk dok. eng - angličtina Země vyd. CH - Švýcarsko Klíč. slova membrane protein ; long-chain fatty acid ; proton transfer ; purine nucleotide ; conductance measurements in model membranes ; uncoupling Obor OECD Physical chemistry Způsob publikování Open access Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000615325400001 EID SCOPUS 85099936405 DOI 10.3390/ijms22031214 Anotace Molecular dynamics (MD) simulations of uncoupling proteins (UCP), a class of transmembrane proteins relevant for proton transport across inner mitochondrial membranes, represent a complicated task due to the lack of available structural data. In this work, we use a combination of homology modelling and subsequent microsecond molecular dynamics simulations of UCP2 in the DOPC phospholipid bilayer, starting from the structure of the mitochondrial ATP/ADP carrier (ANT) as a template. We show that this protocol leads to a structure that is impermeable to water, in contrast to MD simulations of UCP2 structures based on the experimental NMR structure. We also show that ATP binding in the UCP2 cavity is tight in the homology modelled structure of UCP2 in agreement with experimental observations. Finally, we corroborate our results with conductance measurements in model membranes, which further suggest that the UCP2 structure modeled from ANT protein possesses additional key functional elements, such as a fatty acid-binding site at the R60 region of the protein, directly related to the proton transport mechanism across inner mitochondrial membranes. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2022 Elektronická adresa https://doi.org/10.3390/ijms22031214
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