Simulation report
Technical information
General information
Name: Htr2a in complex with mini-galpha-q protein
PDB id: 6WHA
Activation state: Active
Submitted by: Nagarajan Vaidehi, Beckman Research Institute of the City of Hop
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Potassium-39 (151 mM), Chloride (150 mM)
Number of molecules:
Water: 47714
POPC: 353
Potassium-39: 130
Chloride: 129
Nboh-2c-cn: 1
5-hydroxytryptamine receptor 2A: 1
Total number of atoms: 204711
Simulation details
Software and version: GROMACS, 2019.3
Forcefield and version: CHARMM, CHARMM36
Time step : 2.0 fs
Delta : 0.2 ns
Replicates: 1
Accumulated simulation time: 1.0002 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
Manbir Sandhu, Aaron Cho, Ning Ma, Elizaveta Mukhaleva, Yoon Namkung, Sangbae Lee, Soumadwip Ghosh, John H. Lee, David E. Gloriam, Stéphane A. Laporte, M. Madan Babu, Nagarajan Vaidehi. 2022. Dynamic spatiotemporal determinants modulate GPCR:G protein coupling selectivity and promiscuity. Nature Communications. doi: 10.1038/s41467-022-34055-5. (https://www.nature.com/articles/s41467-022-34055-5)
GPCRmd publication page: 1494
Simulation components
Ligands
Receptor
Mutations
No mutations found
