Molecular dynamics simulations of mitochondrial uncoupling protein 2
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F21%3A00539523" target="_blank" >RIV/61388963:_____/21:00539523 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.3390/ijms22031214" target="_blank" >https://doi.org/10.3390/ijms22031214</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/ijms22031214" target="_blank" >10.3390/ijms22031214</a>
Alternative languages
Result language
angličtina
Original language name
Molecular dynamics simulations of mitochondrial uncoupling protein 2
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Molecular Sciences
ISSN
1422-0067
e-ISSN
1422-0067
Volume of the periodical
22
Issue of the periodical within the volume
3
Country of publishing house
CH - SWITZERLAND
Number of pages
20
Pages from-to
1214
UT code for WoS article
000615325400001
EID of the result in the Scopus database
2-s2.0-85099936405