Published June 17, 2020
| Version v0
Journal article
Open
3α-Hydroxy-7(E)-ethylidene-5β-cholan-24-oic acid is the highly potent steroidal dual G-protein bile acid receptor 1 (GPBAR1) agonist/farnesoid X receptor (FXR) antagonist
Creators
- 1. 1Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nam. 2, 16610 Prague 6, Czech Republic 2Faculty of Sciences, Charles University in Prague, Albertov 6, 12843 Prague 2, Czech Republic
- 2. 3Department of Pharmacology and Toxicology, Charles University, Heyrovskeho 1203, 50005, Hradec Kralove, Czech Republic
- 3. 4Department of Physical Chemistry and Biophysics, Charles University, Heyrovskeho 1203, 50005, Hradec Kralove, Czech Republic
- 4. 5Department of Internal Medicine VIII, University Hospital of Tübingen, Otfried-Müller-Strasse 14, 72076 Tübingen, Germany 6School of Pharmacy, University of Eastern Finland, Faculty of Health Sciences, Kuopio 70211 (Finland)
- 5. 1Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nam. 2, 16610 Prague 6, Czech Republic
Description
Those files comprise trajectories of MD simulations of FXR monomers in presence of ligands of interest.
Methods and ligand specifications are provided in the respective manuscript.
Trajectories were generated in Desmond and are provided in this format, alternative formats or specific frames are available upon request.
Files
2a.zip
Files
(7.7 GB)
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