Simulation report

Technical information

General information

Name: Beta 2 adrenergic receptor and carazolol

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: Sodium ion (157 mM), Chloride (193 mM)

Number of molecules:

Water: 12352

POPC: 143

Chloride: 43

Sodium ion: 35

(s)-carazolol: 1

Beta-2 adrenergic receptor: 1

Total number of atoms: 61111

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: 0.0201 µs



Simulation components

Ligands

Orthosteric ligand(s)

(s)-carazolol

(1 molecule)


Receptor

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Mutations

No mutations found



Other molecules



Sodium ion

Specific State ID: 5016

(35 molecules)

Na+


Chloride

Specific State ID: 5017

(43 molecules)

Cl-


POPC

Specific State ID: 5018

(143 molecules)


Water

Specific State ID: 5019

(12352 molecules)

H2O


(s)-carazolol (orthosteric lig.)

Specific State ID: 5021

(1 molecule)