Simulation report

Technical information

General information

Name: Adenosine receptor a2a in complex cgs-21680

PDB id: 4UHR.A

Activation state: Intermediate

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: Chloride (191 mM), Sodium ion (157 mM)

Number of molecules:

Water: 18053

POPC: 192

Chloride: 62

Sodium ion: 51

CGS-21680: 1

Adenosine receptor A2a: 1

Total number of atoms: 85036

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: 1.2 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

Orthosteric ligand(s)

Cgs-21680

(1 molecule)


Experimental Data:
Kd: 632.0 nM More details
Kd: 4.4 nM More details
Kd: 4.4 nM More details
Kd: 4.4 nM More details
Kd: 7.6 nM More details
Kd: 27.0 nM More details
Kd: 7.6 nM More details
Kd: 74.0 nM More details
Kd: 4.3 nM More details
Kd: 12.0 nM More details
Kd: 99.0 nM More details
Kd: 36.0 nM More details
Kd: 22.0 nM More details
EC50: 18.0 nM More details
EC50: 18.0 nM More details

Receptor

PDB id: 4UHR.A
Adenosine receptor A2a

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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

(192 molecules)


CGS-21680 (orthosteric lig.)

Specific State ID: 5043

(1 molecule)


Water

Specific State ID: 5019

(18053 molecules)

H2O