Table 3 Cavity analysis of binding sites and decoy sites for all targets using KVFinder [15]
From: Evaluation of a novel virtual screening strategy using receptor decoy binding sites
Binding site Cavities | Decoy site cavities | |||||
|---|---|---|---|---|---|---|
Receptor | Number | Total Volume (Å3) | Total Area (Å2) | Number | Total Volume (Å3) | Total Area (Å2) |
Comt | 1 | 29.8 | 45.7 | 1 | 12.3 | 20.3 |
AchE | 3 | 249.3 | 333.8 | 2 | 85.5 | 124.9 |
CDK2 | 4 | 134.0 | 178.3 | 1 | 10.6 | 15.8 |
HIVrt | 5 | 92.1 | 138.7 | 1 | 241.3 | 240.1 |
Pparg | 2 | 394.4 | 414.8 | 1 | 8.6 | 14.4 |
FGFR1 | 2 | 49.0 | 70.2 | 1 | 21.0 | 30.6 |
InhA | 2 | 1119.7 | 834.8 | 1 | 6.0 | 10.1 |
PR | 2 | 21.4 | 35.0 | 1 | 18.1 | 28.4 |
RXRa | 1 | 57.5 | 72.0 | 1 | 21.0 | 30.2 |
Vegfr2 | 5 | 129.3 | 193.0 | 4 | 117.4 | 168.0 |
MR | 2 | 54.4 | 78.1 | 1 | 23.5 | 35.6 |
Hsp90 | 4 | 166.8 | 233.7 | 2 | 30.0 | 46.1 |
ampC | 3 | 100.8 | 121.3 | 1 | 5.8 | 9.7 |
trypsin | 1 | 9.7 | 14.8 | 3 | 79.9 | 121.8 |
Parp | 1 | 538.3 | 482.4 | 1 | 9.9 | 16.6 |