Comparative Modelling of Organic Anion Transporting Polypeptides: Structural Insights and Comparison of Binding Modes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00565955" target="_blank" >RIV/61388963:_____/22:00565955 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.3390/molecules27238531" target="_blank" >https://doi.org/10.3390/molecules27238531</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/molecules27238531" target="_blank" >10.3390/molecules27238531</a>
Alternative languages
Result language
angličtina
Original language name
Comparative Modelling of Organic Anion Transporting Polypeptides: Structural Insights and Comparison of Binding Modes
Original language description
To better understand the functionality of organic anion transporting polypeptides (OATPs) and to design new ligands, reliable structural data of each OATP is needed. In this work, we used a combination of homology model with molecular dynamics simulations to generate a comprehensive structural dataset, that encompasses a diverse set of OATPs but also their relevant conformations. Our OATP models share a conserved transmembrane helix folding harbouring a druggable binding pocket in the shape of an inner pore. Our simulations suggest that the conserved salt bridges at the extracellular region between residues on TM1 and TM7 might influence the entrance of substrates. Interactions between residues on TM1 and TM4 within OATP1 family shown their importance in transport of substrates. Additionally, in transmembrane (TM) 1/2, a known conserved element, interact with two identified motifs in the TM7 and TM11. Our simulations suggest that TM1/2-TM7 interaction influence the inner pocket accessibility, while TM1/2-TM11 salt bridges control the substrate binding stability.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10401 - Organic chemistry
Result continuities
Project
<a href="/en/project/EF20_079%2F0017783" target="_blank" >EF20_079/0017783: IOCB MSCA Mobility IV</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecules
ISSN
1420-3049
e-ISSN
1420-3049
Volume of the periodical
27
Issue of the periodical within the volume
23
Country of publishing house
CH - SWITZERLAND
Number of pages
18
Pages from-to
8531
UT code for WoS article
000896224500001
EID of the result in the Scopus database
2-s2.0-85143691748