Table 6. Expanded solution table of the docking files.
| Peptide | glob | aVdW | rVdW | ACE | inside | aElec | rElec | laElec | lrElec | HB | piS | catpiS | aliph |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hSCT | -11.53 | -26.35 | 9.03 | 7.94 | 11.53 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| hVIP | -9.51 | -14.44 | 5.23 | -1.80 | 15.50 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| hPACAP | -6.31 | -13.73 | 5.41 | 2.61 | 8.99 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| hGIP | 10.63 | -7.29 | 9.27 | 3.02 | 13.31 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Analoge 1 | 7465.64 | -48.23 | 9461.27 | -23.70 | 9.85 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Analoge 6 | 12.30 | -5.59 | 1.32 | 8.49 | 8.65 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Analoge 8 | 4.69 | -12.99 | 7.65 | 2.73 | 19.55 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Analoge 13 | 1010.29 | -49.82 | 1367.15 | -7.93 | 6.28 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Analoge 15 | -10.21 | -15.70 | 4.90 | -0.79 | 15.27 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | -0.50 | 0.00 | 0.00 |
| Analoge 16 | -1.38 | -14.11 | 4.14 | 6.24 | 9.27 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Analoge 17 | 14.45 | -9.12 | 4.91 | 7.43 | 17.59 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
Solution table of the hSR model docked files with respective ligands at the binding site
glob—Global Energy, the binding energy of the solution
aVdW, rVdW—softened attractive and repulsive van der Waals energy
ACE—atomic contact energy (ACE)
inside—insideness measure
aElec,rElec—attractive and repulsive short-range Coulomb electrostatics
laElec, lrElec—attractive and repulsive long-range Coulomb electrostatics
HB—hydrogen and disulfide bonds
piS—PI-PI stacking
catpiS—cation-PI stacking
aliph—aliphatic interactions