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Simulation report

Technical information

General information

Name: Adenosine receptor a2a in complex with ujhuywlzldbdsr-uhfffaoysa-n

PDB id: 5UIG

Activation state: Inactive

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 (161 mM), Chloride (195 mM)

Number of molecules:

Water: 19364

POPC: 228

Chloride: 68

Sodium ion: 56

5-amino-n-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2h-1,2,3-triazole-4-carboximidamide: 1

Adenosine receptor A2a: 1

Total number of atoms: 93865

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

(Mutations shown in blue at the viewer)

Residue ID Residue seq. position Generic num. From To
154 154 - N A

Other molecules


Specific State ID: 5152

(228 molecules)

5-amino-n-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2h-1,2,3-triazole-4-carboximidamide (orthosteric lig.)

Specific State ID: 5209

(1 molecule)


Specific State ID: 5154

(68 molecules)



Specific State ID: 5151

(19364 molecules)


Sodium ion

Specific State ID: 5153

(56 molecules)