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Simulation report

Technical information

General information

Name: Cannabinoid receptor 2 in complex with jciyjyhfbbxsbf-hmxcviknsa-n

PDB id: 6KPC

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 (157 mM), Chloride (224 mM)

Number of molecules:

Water: 14159

POPC: 162

Chloride: 57

Sodium ion: 40

(6ar,9r,10ar)-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol: 1

Cannabinoid receptor 2: 1

Total number of atoms: 69129

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

Receptor

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Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



POPC

Specific State ID: 5152

(162 molecules)


Sodium ion

Specific State ID: 5153

(40 molecules)

Na+


Chloride

Specific State ID: 5154

(57 molecules)

Cl-


(6ar,9r,10ar)-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (orthosteric lig.)

Specific State ID: 5284

(1 molecule)


Water

Specific State ID: 5151

(14159 molecules)

H2O