Simulation report

Technical information

General information

Name: Delta opioid receptor (human)

PDB id: 4N6H

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 (195 mM), Sodium ion (129 mM)

Number of molecules:

Water: 13363

POPC: 160

Chloride: 47

Sodium ion: 31

Naltrindole: 1

Delta-type opioid receptor: 1

Total number of atoms: 66513

Simulation details

Software and version: ACEMD, i dont know

Forcefield and version: charmm, 36

Time step : 4.0 fs

Delta : 4.0 ns

Replicates: 1

Accumulated simulation time: 6.144 µs



Simulation components

Ligands

Orthosteric ligand(s)

Naltrindole

(1 molecule)


Receptor

Visualization and trajectory sharing powered by NGL viewer and MDSrv

Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



Sodium ion

Specific State ID: 5016

(31 molecules)

Na+


Chloride

Specific State ID: 5017

(47 molecules)

Cl-


POPC

Specific State ID: 5018

(160 molecules)


Water

Specific State ID: 5019

(13363 molecules)

H2O


Naltrindole (orthosteric lig.)

Specific State ID: 5020

(1 molecule)