Table 8.
Superficial attributes computed for the protei interfaces of the H1s1-H1s2-H2s2 trimer for each optimized trimer-ligand complex and agreement (R2) with experimental data.
| Contributions | R2 | Tri-antennary ligands | Bi-antennary ligands | |||||
|---|---|---|---|---|---|---|---|---|
| compl1a | compl1 | compl2 | compl3 | compl4 | compl5 | compl6 | ||
| interface Acc. Surface area | 0.62 | 4573.66 | 4236.97 | 3691.02 | 4102.78 | 3794.87 | 3851.59 | 3654.59 |
| % interface Acc. Surface area | 0.62 | 68.51 | 63.76 | 55.29 | 61.57 | 56.81 | 57.74 | 54.63 |
| Planarity | 0.46 | 9.79 | 9.37 | 8.12 | 8.9 | 8.44 | 8.15 | 8.61 |
| Length/Breadth Ratio | 0.09 | 3.54 | 3.46 | 3.38 | 3.98 | 3.43 | 3.69 | 3.61 |
| Interface Residue Segments | 0.63 | 27 | 28 | 25 | 27 | 26 | 26 | 24 |
| % Polar Atoms in Interface | 0.24 | 260.8 | 265.22 | 253.81 | 265.13 | 244.19 | 266.1 | 241.28 |
| % Non-Polar Atoms in Interface | 0.24 | 339 | 334.6 | 345.8 | 334.6 | 355.4 | 333.6 | 358.4 |
| Hydrogen Bonds | 0.20 | 28 | 22 | 20 | 30 | 20 | 20 | 20 |
| Salt Bridges | 0.23 | 2 | 2 | 0 | 4 | 0 | 0 | 0 |
| Gap volume | 0.55 | 19793.86 | 19735.54 | 20097.12 | 19910.5 | 19233.98 | 20622 | 20948.58 |
| Gap volume index | 0.73 | 16.68 | 18.78 | 21.84 | 18.04 | 20.92 | 21.92 | 24.64 |