Publications
Papadopoulos, M. Giovanna E. and Perhal, Alexander F. and Medel-Lacruz, Brian and Ladurner, Angela and Selent, Jana and Dirsch, Verena M. and Kolb, Peter. 2024. Discovery and characterization of small-molecule TGR5 ligands with agonistic activity. European Journal of Medicinal Chemistry. doi: 10.1016/j.ejmech.2024.116616. (http://dx.doi.org/10.1016/j.ejmech.2024.116616)
| Dynamic id | Receptor | Uniprot entry name | Uniprot ID | Family | Class | PDB ID | State | Species | Model type | Ligand(s) | Model name | Num. of atoms | Membrane composition | Accum. sim. time (µs) | Software | Force field | Submitted by | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| View | 1995 | G-protein coupled bile acid receptor 1 | gpbar_human | Q8TDU6 | Bile acid receptors | A | 7cfm | None | Homo sapiens | Complex | 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-di... [(3r)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(2,4-difluorophen... | TGR5 - system 3 | 116718 | POPC | 1.50 | ACEMD 3.2.3 | CHARMM 7.3.1 | M. Giovanna E. Papadopoulos, Philipps University Marburg | Report |
| View | 1991 | G-protein coupled bile acid receptor 1 | gpbar_human | Q8TDU6 | Bile acid receptors | A | 7cfm | None | Homo sapiens | Complex | 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-di... | TGR5 - system 2 | 116665 | POPC CHL1 | 1.50 | ACEMD 3.2.3 | CHARMM 7.3.1 | M. Giovanna E. Papadopoulos, Philipps University Marburg | Report |
| View | 1990 | G-protein coupled bile acid receptor 1 | gpbar_human gnas2_human | P59768 P62873 P63092 Q8TDU6 | Bile acid receptors | A | 7cfm | None | Homo sapiens | Complex | 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-di... G(s) beta-1 G(s) gamma-2 | TGR5 - system 1 | 214279 | POPC CHL1 | 1.50 | ACEMD 3.2.3 | CHARMM 7.3.1 | M. Giovanna E. Papadopoulos, Philipps University Marburg | Report |
| View | 1996 | G-protein coupled bile acid receptor 1 | gpbar_human | Q8TDU6 | Bile acid receptors | A | 7cfm | None | Homo sapiens | Complex | 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-di... [(3r)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(2,4-difluorophen... | TGR5 - system 4 | 116581 | POPC | 1.50 | ACEMD 3.2.3 | CHARMM 7.3.1 | M. Giovanna E. Papadopoulos, Philipps University Marburg | Report |
