Simulation report

Technical information

General information

Name: Partially thermostabilized beta-1 adrenergic receptor in complex with xtk

PDB id: 5A8E.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 (207 mM), Sodium ion (164 mM)

Number of molecules:

Water: 16903

POPC: 188

Chloride: 63

Sodium ion: 50

4-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1h-indole-2-carbonitrile: 1

Beta-1 adrenergic receptor: 1

Total number of atoms: 80911

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


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Open with GPCRmd Workbench


Table of simulated mutations

(Mutations shown in blue at the viewer)

Residue Generic num. From To
227 5x58 Y A
282 6x27 A L

Other molecules

Sodium ion

Specific State ID: 5016

(50 molecules)



Specific State ID: 5017

(63 molecules)



Specific State ID: 5018

(188 molecules)


Specific State ID: 5019

(16903 molecules)


4-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1h-indole-2-carbonitrile (orthosteric lig.)

Specific State ID: 5100

(1 molecule)