WT/A338V GPR183 Molecular Dynamics Simulations with G Protein and β-Arrestin

This dataset contains molecular dynamics (MD) simulation trajectories of wild-type (WT) and A338V mutant GPR183 receptor systems in complex with either G protein or β-arrestin. All systems include the agonist 7α,25-dihydroxycholesterol (7α,25-OHC). For β-arrestin-bound systems, serine and threonine residues within the receptor C-terminal tail were modeled in a phosphorylated state to facilitate β-arrestin engagement. Three independent simulation replicas (dyn1, dyn2, dyn3) were generated for each system, with each trajectory spanning 200 ns of simulation time. Included systems: G protein-bound GPR183 systems WT GPR183 + G protein + 7α,25-OHC A338V GPR183 + G protein + 7α,25-OHC Three independent trajectories (dyn1, dyn2, dyn3; 200 ns each) β-arrestin-bound GPR183 systems WT GPR183 + β-arrestin + 7α,25-OHC A338V GPR183 + β-arrestin + 7α,25-OHC (Trajectories are provided in two consecutive files for 2 trajectories (dyn1/dyn1_continue, dyn2/dyn2_continue), which together constitute the complete simulation trajectory.) C-terminal serine/threonine residues phosphorylated Three independent trajectories (dyn1, dyn2, dyn3; 200 ns each)