Simulation report
Technical information
General information
Name: Beta2 adrenergic receptor in complex with gs protein
PDB id: 3SN6
Activation state: Active
Submitted by: Nagarajan Vaidehi, Beckman Research Institute of the City of Hop
System setup
Solvent type: Implicit
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Chloride (154 mM), Sodium ion (152 mM)
Number of molecules:
Water: 45030
POPC: 316
Chloride: 125
Sodium ion: 123
CHEMBL579394: 1
Guanine nucleotide-binding protein G(s) subunit alpha isoforms short: 1
Total number of atoms: 192318
Simulation details
Software and version: GROMACS, 2016.4
Forcefield and version: CHARMM, CHARMM36
Time step : 2.0 fs
Delta : 0.2 ns
Replicates: 1
Accumulated simulation time: 1.0404 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
Guanine nucleotide-binding protein G(s) subunit alpha isoforms short
(1 molecule)
Receptor
Mutations
Table of simulated mutations
(Mutations shown in blue at the viewer)
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|---|---|---|---|
| 1212 | 174 | - | L | - |
| 1212 | 174 | - | T | - |
