Table 2.
Results of Molecular Docking of Ligands with CH2-CH3 Domain of 1I1C Chain
| Ligands | ΔG | Pki | H Binding |
|---|---|---|---|
| BKA | -14.4737 | 13.183 | LYS 248, GLN 362, LYS 392, ASN 393, LYS 409, LYS 409, ASN 411 |
| EDC.HCl | -6.6618 | 5.326 | - |
| BKA-NHS 1A* | -11.5482 | 6.356 | LYS 246, LYS 409 |
| BKA-NHS 1B | -10.128 | 9.534 | LYS 246, LYS 246, LYS 258, LYS 258 |
| BKA-NHS 1C | -12.5641 | 8.244 | GLN 386, LYS 392, LYS 392, ASN 393 |
| BKA -NHS 2A | -8.0097 | 5.652 | LYS 248, ASN 243 |
| BKA-NHS 2B | -10.4015 | 5.569 | TYR 391 |
| BKA-NHS 2C | -11.8011 | 7.32 | LYS 409, ASN 411 |
| BKA-NHS 3 | -9.2538 | 4.264 | LYS 392 |
| Sulfo-NHS | -12.2801 | 8.107 | LYS 248, LYS 248, LYS 382, GLN, 386, GLN 386 |
* 1, number of carboxylate functional group activated into ester; A, position of ester groups according to Figure 2.