Simulation report

Technical information

General information

Name: Adenosine receptor a2a in complex with xanthine amine congener

PDB id: 3REY.A

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: Chloride (191 mM), Sodium ion (159 mM)

Number of molecules:

Water: 22376

POPC: 207

Chloride: 77

Sodium ion: 64

Xanthine amine congener: 1

Adenosine receptor A2a: 1

Total number of atoms: 100039

Simulation details

Software and version: ACEMD, GPUGRID

Forcefield and version: CHARMM, 36m Feb 2016

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"


Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, et al.. 2020. GPCRmd uncovers the dynamics of the 3D-GPCRome. Nature methods 17 (8). doi: 10.1038/s41592-020-0884-y. (

Simulation components


Orthosteric ligand(s)

Xanthine amine congener

(1 molecule)


PDB id: 3REY.A
Adenosine receptor A2a

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No mutations found

Other molecules

Sodium ion

Specific State ID: 5016

(64 molecules)



Specific State ID: 5017

(77 molecules)



Specific State ID: 5018

(207 molecules)


Specific State ID: 5019

(22376 molecules)


Xanthine amine congener (orthosteric lig.)

Specific State ID: 5039

(1 molecule)