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Simulation report

Technical information

General information

Name: Muscarinic acetylcholine receptor m2 in complex with mzdyabxxpznuct-nrfanrhfsa-n

PDB id: 5ZKB

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: Sodium ion (160 mM), Chloride (225 mM)

Number of molecules:

Water: 12825

POPC: 177

Chloride: 52

Sodium ion: 37

CHEMBL1318307: 1

Muscarinic acetylcholine receptor M2: 1

Total number of atoms: 66939

Simulation details

Software and version: ACEMD3, GPUGRID

Forcefield and version: CHARMM, c36 Jul 2020

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"



Simulation components

Ligands

Orthosteric ligand(s)

Chembl1318307

(1 molecule)


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Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



CHEMBL1318307 (orthosteric lig.)

Specific State ID: 5208

(1 molecule)


Sodium ion

Specific State ID: 5153

(37 molecules)

Na+


Chloride

Specific State ID: 5154

(52 molecules)

Cl-


POPC

Specific State ID: 5152

(177 molecules)


Water

Specific State ID: 5151

(12825 molecules)

H2O