Molecular Dynamics Trajectories for the D3 receptor (D3R) complexes bound with a GαOβγ heterotrimer and 1) FOB02-04A bitopic agonist; 2) pramipexole.

<p>Molecular Dynamics Data for publication "Structure of the dopamine D3 receptor bound to a bitopic agonist reveals a new specificity site in an expanded allosteric pocket". Sandra Arroyo-Urea, Antonina L. Nazarova, &Aacute;ngela Carri&oacute;n-Antol&iacute; et al., Nat. Comm., revision (2024). https://doi.org/10.21203/rs.3.rs-3433207/v1</p> <p><br>This directory includes the PDB (Protein Data Bank) format file detailing the topology and the XTC (eXtended Trajectory) format file outlining the trajectories for two distinct complexes: 1) the FOB02-04A-bound structure of D3 receptor (D3R) complexes in association with a G&alpha;O&beta;&gamma; heterotrimer, and 2) the pramipexole-bound structures of D3R complexes also coupled to a G&alpha;O&beta;&gamma; heterotrimer. The data is organized in a strided trajectory with a timestep of 0.5 nanoseconds per frame. To reapply periodic boundary conditions, users can employ the standard periodic boundary condition commands available in Visual Molecular Dynamics (VMD) package.</p> <p>&nbsp;</p> <p>The MD trajectory data for this study was acquired as well as uploaded by Antonina L. Nazarova.</p>