GPCR Panel Help

3D SDF files

GPCR Panel only accepts the input of file in a 3D SDF format, a popular chemical-data file format.

Example files

Three example files of input compounds are available below:

Pergolide example: Pergolide 3D SDF file
Plerixafor example: Plerixafor 3D SDF file
Chlorpromazine example: Chlorpromazine 3D SDF file

Off target prediction

When a docking assignment of a ligand-receptor pair ends, AutoDock vina will output the top few best binding models and their predicted binding affinities, as shown in Figure 1. With such information, we ranked the GPCRs by the affinities between them and the input ligand, which could be retrieved from the second column titled as affinity in Figure 1. The smaller the affinity, the higher it ranks. User will receive a result of all GPCRs in a ranked list with affinity values.

Figure 1. Examples of Autodock vina outputs.

Exporting files

After a running session is done, our system will send the result page (URL link) to the user. The results will be ranked by the binding affinities. Visualization of docking pose is also provided with embedded NGL viewer for further inference.

GPCR Library List

5-HT1B receptor
5-HT2B receptor
A2A receptor
M2 receptor
M4 receptor
AT1 receptor
CB1 receptor
CRF1 receptor
D3 receptor
FFA1 receptor
glucagon receptor
mGlu1 receptor
mGlu5 receptor
H1 receptor
LPA1 receptor
δ receptor
κ receptor
NOP receptor
OX2 receptor
P2Y1 receptor
P2Y12 receptor
S1P1 receptor
M1 receptor
ETB receptor
OX1 receptor
A1 receptor
AT2 receptor
CT receptor
GLP-1 receptor