Simulation report

Technical information

General information

Name: Active mu-opioid receptor bound to the agonist morphine

PDB id: 5C1M

Activation state: Active

Description: Simulations generated using adaptive sampling. A set of simulations covering activation have been concatenated.

Submitted by: Marta Filizola, Icahn School of Medicine at Mout Sinai

System setup

Solvent type: Other

Membrane type: Heterogeneous

Membrane composition: POP (90.1%), CHL (9.9%)

Ionic composition: Sodium ion, Chloride

Number of molecules:

POPC: 137

Chloride: 41

Sodium ion: 27

Cholesterol: 15

Morphine: 1

Morphine: 1

Mu-type opioid receptor: 1

Total number of atoms: 24317

Simulation details

Software and version: ACEMD, 5.0.6

Forcefield and version: CHARMM, May 2015

Time step : 1.0 fs

Delta : 0.1 ns

Replicates: 1

Accumulated simulation time: 1.2 µs

Additonal parameters: Available at "Simulation protocol & starting files"

Simulation protocol & starting files


Abhijeet Kapoor, Gerard Martinez-Rosell, Davide Provasi, Gianni de Fabritiis & Marta Filizola. 2017. Dynamic and Kinetic Elements of µ-Opioid Receptor Functional Selectivity. Scientific reports 7 (1). doi: 10.1038/s41598-017-11483-8. (

Simulation components


Orthosteric ligand(s)


(1 molecule)


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Table of simulated mutations

(Mutations shown in blue at the viewer)

Residue Generic num. From To
264 - M A
265 - L M

Other molecules

Morphine (orthosteric lig.)

Specific State ID: 5121

(1 molecule)


Specific State ID: 5122

(1 molecule)

Sodium ion

Specific State ID: 5016

(27 molecules)



Specific State ID: 5017

(41 molecules)



Specific State ID: 5018

(137 molecules)


Specific State ID: 5022

(15 molecules)