Simulation report

Technical information

General information

Name: Adenosine receptor a2a in complex with n-ethyl-5'-carboxamido adenosine

PDB id: 5G53.A

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 (188 mM)

Number of molecules:

Water: 21030

POPC: 227

Chloride: 71

Sodium ion: 59

N-ethyl-5'-carboxamido adenosine: 1

Adenosine receptor A2a: 1

Total number of atoms: 98653

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: 1.1 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)

N-ethyl-5'-carboxamido adenosine

(1 molecule)

Experimental Data:
EC50: 13.0 nM More details
EC50: 13.0 nM More details


PDB id: 5G53.A
Adenosine receptor A2a

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No mutations found

Other molecules

Sodium ion

Specific State ID: 5016

(59 molecules)



Specific State ID: 5017

(71 molecules)



Specific State ID: 5018

(227 molecules)


Specific State ID: 5019

(21030 molecules)


N-ethyl-5'-carboxamido adenosine (orthosteric lig.)

Specific State ID: 1688

(1 molecule)