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Simulation report

Technical information

General information

Name: 5-hydroxytryptamine receptor 2a chimera in complex with rldfvsfnvolfeu-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: 16023

POPC: 194

Chloride: 55

Sodium ion: 45

1h-indol-5-ol, 3-(2-aminoethyl)-1-methyl-: 1

5-hydroxytryptamine receptor 2A: 1

Total number of atoms: 78958

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

None. None. None. None. doi: psybias.



GPCRmd publication page: 1512

Simulation components

Ligands

Orthosteric ligand(s)

1h-indol-5-ol, 3-(2-aminoethyl)-1-methyl-

(1 molecule)


Receptor

Visualization and trajectory sharing powered by NGL viewer and MDSrv

Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



Water

Specific State ID: 5151

(16023 molecules)

H2O


POPC

Specific State ID: 5152

(194 molecules)


Sodium ion

Specific State ID: 5153

(45 molecules)

Na+


Chloride

Specific State ID: 5154

(55 molecules)

Cl-


1h-indol-5-ol, 3-(2-aminoethyl)-1-methyl- (orthosteric lig.)

Specific State ID: 5296

(1 molecule)


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