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Simulation report

Technical information

General information

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

PDB id: 5OLZ

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 (98.0%), CLR (2.0%)

Ionic composition: Sodium ion (161 mM), Chloride (195 mM)

Number of molecules:

Water: 17993

POPC: 192

Chloride: 63

Sodium ion: 52

Cholesterol: 4

CHEMBL2024114: 1

Adenosine receptor A2a: 1

Total number of atoms: 85035

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)

Chembl2024114

(1 molecule)


Receptor

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Open with GPCRmd Workbench

Mutations

Table of simulated mutations

(Mutations shown in blue at the viewer)

Residue ID Residue seq. position Generic num. From To
1 1 - M P


Other molecules



POPC

Specific State ID: 5152

(192 molecules)


Sodium ion

Specific State ID: 5153

(52 molecules)

Na+


Chloride

Specific State ID: 5154

(63 molecules)

Cl-


CHEMBL2024114 (orthosteric lig.)

Specific State ID: 5277

(1 molecule)


Cholesterol

Specific State ID: 5166

(4 molecules)


Water

Specific State ID: 5151

(17993 molecules)

H2O