Conformational Signatures of Preassembled and Active Complexes of 5-HT7 with the Gs Protein

Initial topology, parameter and coordinates files of the Molecular dynamics (MD) simulations of 5-HT7 receptor. Three systems were simulated and analysed:

System
System
State
Type

1
5-CT:5-HT7:Gs active complex
active
refined model of 7XTC

2
GDP:5-HT7:Gs preassembled complex
Inactive
Model

3
5-HT7 apo
Inactive
Model

We used ACEMD3 (v3.5.1) as a molecular engine, CHARMM36 as force field. Each replicas of 500 ns (dcd files) were upload and save with the following naming scheme: system__replica_.dcd. Water molecules, ions, and membrane atoms (POPC: phosphatidylcholine) atoms were removed from the original trajectories and topology before the upload (dry_topology.pdb). The initial topology and CHARMM parameters (version july 2020) are stored in the toppar subfolder.