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_<system_num>_replica_<replica_num>.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. The MD simulation of system 1 have been deposited into the GPCRmd database under access codes 2370.