Simulation report

Technical information

General information

Name: Beta 2 adrenergic receptor and isoproterenol

PDB id: 2R4R

Activation state: Inactive

Description: Classical unbiased (NVT ensemble) complex flexibility assay.

Submitted by: GPCR drug discovery group (Pompeu Fabra University)

System setup

Solvent type: TIP3P

Membrane type: Homogeneous

Membrane composition: POPC

Ionic composition: Chloride (194 mM), Sodium ion (153 mM)

Number of molecules:

Water: 12338

POPC: 143

Chloride: 43

Sodium ion: 34

Isonorene: 1

Beta-2 adrenergic receptor: 1

Total number of atoms: 61061

Simulation details

Software and version: ACEMD, 3203

Forcefield and version: CHARMM, 36

Time step : 4.0 fs

Delta : 0.1 ns

Replicates: 1

Accumulated simulation time: 0.02 µs



Simulation components

Ligands

Orthosteric ligand(s)

Isonorene

(1 molecule)


Experimental Data:
Kd: 50.0 nM More details

Receptor

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Mutations

No mutations found



Other molecules



Sodium ion

Specific State ID: 5016

(34 molecules)

Na+


Chloride

Specific State ID: 5017

(43 molecules)

Cl-


POPC

Specific State ID: 5018

(143 molecules)


Water

Specific State ID: 5019

(12338 molecules)

H2O


Isonorene (orthosteric lig.)

Specific State ID: 908

(1 molecule)