Simulation report
Technical information
General information
Name: 5-hydroxytryptamine receptor 2a chimera in complex with ceajepcuifntfn-uhfffaoysa-n
PDB id: 6WHA
Activation state: Active
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Sodium ion (156 mM), Chloride (191 mM)
Number of molecules:
Water: 16026
POPC: 194
Chloride: 55
Sodium ion: 45
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1h-indol-3-yl]ethanamine: 1
5-hydroxytryptamine receptor 2A: 1
Total number of atoms: 78979
Simulation details
Software and version: ACEMD3, GPUGRID
Forcefield and version: CHARMM, c36 Jul 2020
Time step : 4.0 fs
Delta : 0.2 ns
Replicates: 3
Accumulated simulation time: 1.5 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
Simulation components
Ligands
Receptor
Mutations
Table of simulated mutations
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|
Other molecules
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1h-indol-3-yl]ethanamine (orthosteric lig.)
Specific State ID: 5297(1 molecule)
