Simulation report
Technical information
General information
Name: B-arr2 l192dm193ds194d
PDB id: 6U1N
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Heterogeneous
Membrane composition: POPC (38.0%), DOPE (24.0%), DOPC (28.0%), CHL1 (10.0%)
Ionic composition: Sodium ion (149 mM), Chloride (161 mM)
Number of molecules:
Water: 36535
POPC: 152
DOPC: 112
Chloride: 106
Sodium ion: 98
Dope: 96
Cholesterol: 40
Beta-arrestin-2: 1
Total number of atoms: 166665
Simulation details
Software and version: Acemd, 3.5
Forcefield and version: Charmm, 36M
Time step : 4.0 fs
Delta : 1.0 ns
Replicates: 1
Accumulated simulation time: 1.0 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
Jana Selent; Tomasz Maciej Stepniewski; Other people.. None. Plasma membrane pre-association and lateral diffusion drive β-arrestin coupling to receptors and activation. . doi: tomasino.
Simulation components
Ligands
Receptor
Mutations
Table of simulated mutations
(Mutations shown in blue at the viewer)
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|---|---|---|---|
| 192 | 192 | - | L | D |
| 193 | 193 | - | M | D |
| 194 | 194 | - | S | D |
Other molecules
