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Simulation report

Technical information

General information

Name: 5-hydroxytryptamine receptor 2a chimera in complex with ceajepcuifntfn-uhfffaoysa-n

PDB id: 6WHA

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: 16025

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: 78975

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"

Simulation components



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Table of simulated mutations

Residue ID Residue seq. position Generic num. From To

Other molecules


Specific State ID: 5152

(194 molecules)

2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1h-indol-3-yl]ethanamine (orthosteric lig.)

Specific State ID: 5297

(1 molecule)


Specific State ID: 5154

(55 molecules)



Specific State ID: 5151

(16025 molecules)


Sodium ion

Specific State ID: 5153

(45 molecules)