Structural insights into the inactive state of the adhesion GPCR ADGRV1

This dataset contains the molecular dynamics (MD) trajectories associated with the study “Structural insights into the inactive state of the adhesion GPCR ADGRV1.” Atomistic MD simulations were performed for ADGRV1β in the presence and absence of the RE02 VHH nanobody, starting from the cryo-EM structure determined in this study. The systems were simulated in an explicit water environment and a POPC lipid bilayer. For each condition (ADGRV1β alone and ADGRV1β–RE02 complex), three independent replicate simulations of 2 µs each were performed, corresponding to a total aggregated simulation time of 12 µs. These trajectories were used to investigate the stability and dynamics of ADGRV1β, with particular emphasis on the intracellular loop 3 (ICL3) and the potential influence of RE02 on receptor conformation and dynamics. Full details of the simulation setup and analyses are provided in the associated publication.