Simulation report
Technical information
General information
Name: Phosphorylated cb2 receptor (wt) signaling complex with beta-arrestin-2
PDB id: NONE
Description: NPT ensemble MD simulation of CB2 receptor with phosphorylated C-tail interacting with beta-arrestin-2.
Submitted by: Ravinder Abrol, California State University Northridge
System setup
Solvent type: Implicit
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Chloride (153 mM), Potassium ion (151 mM)
Number of molecules:
Water: 59960
POPC: 367
Chloride: 165
Potassium ion: 163
JWH-133: 1
Cannabinoid receptor 2: 1
Beta-arrestin-2: 1
Total number of atoms: 241524
Simulation details
Software and version: AMBER, 22
Forcefield and version: Amber, 19SB
Time step : 2.0 fs
Delta : 10.0 ns
Replicates: 1
Accumulated simulation time: 2.0 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
None. None. None. None. doi: None.
GPCRmd publication page: 1533
Heo, Eun Ha and Abrol, Ravinder. 2024. Thermodynamic Role of Receptor Phosphorylation Barcode in Cannabinoid Receptor Desensitization. Biochemical and Biophysical Research Communications. doi: 10.1016/j.bbrc.2024.151100. (http://dx.doi.org/10.1016/j.bbrc.2024.151100)
GPCRmd publication page: 1534
Simulation components
Ligands
Receptor
Mutations
No mutations found
