Simulation report
Technical information
General information
Name: Beta arrestin 2 inactivation etoa
PDB id: 3P2D
Description: -
Submitted by: Tomasz Stepniewski, IMIM
System setup
Solvent type: TIP3P
Membrane type: Implicit
Ionic composition: Sodium ion (158 mM), Chloride (161 mM)
Number of molecules:
Water: 53569
Chloride: 155
Sodium ion: 152
Beta-arrestin-2: 2
Atypical chemokine receptor 3: 1
Total number of atoms: 167149
Simulation details
Software and version: Acemd, 3.0
Forcefield and version: Charmm, 36M
Time step : 4.0 fs
Delta : 1.0 ns
Replicates: 1
Accumulated simulation time: 1.5 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
Jeong Seok Ji, Yaejin Yun, Tomasz Maciej Stepniewski, Hye-Jin Yoon, Kyungjin Min, Ji Young Park, Chiwoon Chung, Ka Young Chung, Jana Selent, Hyung Ho Lee. None. An arginine switch drives the stepwise activation of β-arrestin. None. doi: Hyung Ho Lee.
GPCRmd publication page: 1525
Simulation components
Ligands
(1 molecule)
(2 molecules)
(2 molecules)
Receptor
Mutations
Table of simulated mutations
2248
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|
