Table 1 Validation of the docking protocol employed in the study
From: A computational multi-targeting approach for drug repositioning for psoriasis treatment
Target | PDB Code | Grid Box Origin | Grid Box Radius | RMSD | ||||
|---|---|---|---|---|---|---|---|---|
X | Y | Z | X | Y | Z | |||
A2AR | 2YDO | −28.9352 | 9.0723 | −23.3486 | 4.0 | 7.0 | 4.0 | 1.60 |
BTK | 4OTF | −37.9926 | 26.1210 | −9.4603 | 7.0 | 6.0 | 10.5 | 1.56 |
CS | 5QC5 | 42.8295 | −4.4045 | 42.1155 | 8.0 | 8.0 | 8.0 | 1.65 |
Il-17α | 5HI4 | 78.6552 | −44.1998 | −45.5098 | 8.0 | 8.0 | 8.0 | 1.88 |
Il-23 | 3QWR | 23.5974 | −26.6082 | −51.9151 | 8.0 | 8.0 | 8.0 | 1.72 |
JaK-3 | 5TTS | −0.2570 | 17.8777 | −5.2946 | 7.7 | 8.0 | 7.0 | 1.53 |
P38-MAPK | 3NEW | 24.4628 | 16.3186 | 10.6828 | 5.0 | 5.5 | 4.9 | 0.94 |
PDE-4 | 5K1I | 12.5596 | 3.8457 | 68.4582 | 6.0 | 6.0 | 6.3 | 1.48 |
PAD | 4X8G | 26.8987 | 45.0298 | 26.6235 | 8.0 | 8.0 | 8.0 | 1.64 |
Pim-1 Kinase | 4A7C | −41.1394 | −3.0677 | 2.5015 | 6.0 | 5.5 | 6.2 | 0.86 |
PKC | 5F9E | 26.2347 | 78.7212 | 29.1280 | 8.0 | 6.0 | 8.0 | 1.16 |
RAC-1 | 5VCU | 2.3215 | −21.9062 | −6.8930 | 8.0 | 5.0 | 8.0 | 1.23 |
SPK | 4XG6 | 0.4376 | −3.1674 | 7.0491 | 6.0 | 7.0 | 6.0 | 1.86 |
S1PR | 3V2W | 7.4851 | 17.6949 | −8.9697 | 8.0 | 8.0 | 8.0 | 1.66 |
TNF-α | 2AZ5 | −19.0000 | 74.2776 | 33.5624 | 6.0 | 6.3 | 6.8 | 1.47 |