× Due to a recent server update, this page will be slow for the next 1-2 hours. We apologize for any inconvenience this may cause.

Simulation report

Technical information

General information

Name: Adenosine receptor a2a in complex with pwtbzoiuwzopft-uhfffaoysa-n

PDB id: 5NLX

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 (99.5%), CLR (0.5%)

Ionic composition: Sodium ion (159 mM), Chloride (191 mM)

Number of molecules:

Water: 19175

POPC: 220

Chloride: 66

Sodium ion: 55

ZM241385: 1

Cholesterol: 1

Adenosine receptor A2a: 1

Total number of atoms: 92295

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)

Zm241385

(1 molecule)


Receptor

Visualization and trajectory sharing powered by NGL viewer and MDSrv

Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



POPC

Specific State ID: 5152

(220 molecules)


Sodium ion

Specific State ID: 5153

(55 molecules)

Na+


Chloride

Specific State ID: 5154

(66 molecules)

Cl-


ZM241385 (orthosteric lig.)

Specific State ID: 5177

(1 molecule)


Cholesterol

Specific State ID: 5166

(1 molecule)


Water

Specific State ID: 5151

(19175 molecules)

H2O