Data for 'Angiotensin 1-7 Modulates the Dynamics and Activation of the Proto-oncogene Mas Receptor'

The proto-oncogene Mas receptor (MasR) is a Class A (orphan-type) G protein-coupled receptor (GPCR) involved in the protective arm of the renin–angiotensin system (RAS). Angiotensin 1–7 (Ang 1–7), an endogenous heptapeptide, has been proposed to modulate MasR activity; however, the structural mechanisms underlying this modulation remain elusive.In this study, we investigated the conformational dynamics of Ang 1–7-bound and unbound MasR using classical all-atom molecular dynamics (MD) simulations and docking-based modeling. We performed the active and inactive states of MasR using AlphaFold-based structural predictions and conducted 1 μs all-atom MD simulations for each condition using the GROMACS 2020.5 software suite. Blind peptide–receptor docking was performed using MDockPeP, a statistical potential-based ab initio docking platform, with the ITScorePeP scoring function. For each conformation, the top-scoring pose (i.e., the structure with the lowest ITScorePeP) was selected as the starting point for MD simulations.Key structural features such as transmembrane helix displacement, micro-switch stabilization, and center-of-mass shifts were analyzed throughout the trajectories. VMD 1.9.3 was used to create movies of Ang 1–7-bound MasR in both inactive and active conformations, shown from top and side views, capturing overall transmembrane helix movements and global conformational dynamics.This dataset includes: • Molecular docking input and output files, prepared using MDockPeP. • All-atom MD trajectory and topology files for each simulation condition (.xtc, .tpr, .gro), generated using GROMACS 2020.5. • VMD movie files visualizing peptide–receptor interactions and dynamic changes in helical arrangement.All files in this repository were directly used to produce the results and figures presented in the manuscript titled “Angiotensin 1-7 Modulates the Dynamics and Activation of the Proto-oncogene Mas Receptor”, and are provided to ensure transparency and reproducibility.