Simulation report
Technical information
General information
Name: Adenosine receptor a2a in complex with ujhuywlzldbdsr-uhfffaoysa-n
PDB id: 5UIG
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 (161 mM), Chloride (195 mM)
Number of molecules:
Water: 19364
POPC: 228
Chloride: 68
Sodium ion: 56
5-amino-n-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2h-1,2,3-triazole-4-carboximidamide: 1
Adenosine receptor A2a: 1
Total number of atoms: 93865
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
5-amino-n-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2h-1,2,3-triazole-4-carboximidamide
(1 molecule)
Receptor
Mutations
Table of simulated mutations
(Mutations shown in blue at the viewer)
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|---|---|---|---|
| 154 | 154 | - | N | A |
Other molecules
5-amino-n-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2h-1,2,3-triazole-4-carboximidamide (orthosteric lig.)
Specific State ID: 5209(1 molecule)