Simulation report
Technical information
General information
Name: Beta arrestin 2 ctail clustering docking model
PDB id: 3P2D
Description: -
Submitted by: Tomasz Stepniewski, IMIM
System setup
Solvent type: Implicit
Membrane type: Implicit
Ionic composition: Chloride (158 mM), Sodium ion (158 mM)
Number of molecules:
Water: 53609
Chloride: 152
Sodium ion: 152
Atypical chemokine receptor 3: 1
Beta-arrestin-2: 1
Total number of atoms: 167269
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: 2.1 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
Receptor
Mutations
Table of simulated mutations
2243
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|
