Data for 'Distinct Conformational Dynamics of the Type-2 Angiotensin II Receptor Bound to Angiotensin II and Angiotensin (1–7)'

DATASET TITLE: Structural Ensembles and Clustering Analysis of AGTR2 MD Simulations=================================================================================== Overview:---------This dataset contains structural ensembles derived from 1 µs Molecular Dynamics (MD) simulations of the Angiotensin II Type 2 Receptor (AGTR2). The dataset covers six distinct systems, including Apo (ligand-free), Angiotensin II-bound, and Angiotensin (1-7)-bound complexes, initiated from both inactive and active conformational models. These data are provided to support the structural evaluation of ligand-dependent conformational dynamics and to provide transparency regarding the sampling of conformational heterogeneity in different simulation setups. Methodology:------------Structures were extracted using the GROMOS clustering algorithm (via GROMACS `gmx cluster` module) based on the backbone RMSD of the receptor.- RMSD Cutoff: 0.2 nm- Fitting Group: Receptor Backbone- Analysis Range: Equilibrated trajectories (1 µs) Folder Contents & File Definitions:-----------------------------------The dataset is organized by system (Ligand + Initial State). Each folder contains: 1. *_Dominant_Structure.pdb: - The central structure of the most populated cluster (Cluster 1). - Represents the most statistically significant conformation visited during the simulation. - Includes the receptor and ligand (if applicable). 2. *_All_Clusters.pdb: - An ensemble file containing the central structures of all identified clusters. - Provided to visualize the conformational landscape sampled during the simulation. 3. *_Clustering_Stats.log: - Raw statistical output detailing the number of clusters, population percentage of each cluster, and RMSD distribution. 4. *_RMSD_Matrix.xpm: - The RMSD matrix data used for the clustering analysis. System Abbreviations:---------------------- Apo: Ligand-free receptor- AngII: Angiotensin II-bound complex- Ang17: Angiotensin (1-7)-bound complex- Inactive/Active: Refers to the initial conformational state of the receptor model used in the simulations.