Simulation report

Technical information

General information

Name: Adenosine receptor a2a in complex with 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine

PDB id: 3UZA.A

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 (159 mM), Chloride (193 mM)

Number of molecules:

Water: 17837

POPC: 189

Chloride: 62

Sodium ion: 51

6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine: 1

Adenosine receptor A2a: 1

Total number of atoms: 83957

Simulation details

Software and version: ACEMD, GPUGRID

Forcefield and version: CHARMM, 36m Feb 2016

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"



References

Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, et al.. 2020. GPCRmd uncovers the dynamics of the 3D-GPCRome. Nature methods 17 (8). doi: 10.1038/s41592-020-0884-y. (http://doi.org/10.1038/s41592-020-0884-y)


Simulation components

Ligands

Receptor

PDB id: 3UZA.A
Adenosine receptor A2a

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Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



Sodium ion

Specific State ID: 5016

(51 molecules)

Na+


Chloride

Specific State ID: 5017

(62 molecules)

Cl-


POPC

Specific State ID: 5018

(189 molecules)


Water

Specific State ID: 5019

(17837 molecules)

H2O


6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine (orthosteric lig.)

Specific State ID: 5040

(1 molecule)