| No. |
Ligand |
ΔGbindi (kcal/mol) |
Amino acids with hydrogen bonding potential |
Distanceii (Å) |
| 1 |
MTX03 |
-8.2940 |
Ile14 |
1.78 |
| Ala16 |
1.97 |
| Ser120 |
2.34 |
| Arg122 |
2.30 |
| Arg122 |
2.83 |
| 2 |
MTX04 |
-7.6275 |
Asp54 |
2.04 |
| Arg59 |
2.31 |
| Ser120 |
2.57 |
| Arg122 |
2.99 |
| Leu164 |
2.32 |
| 3 |
TMX01 |
-5.2816 |
Asp54 |
2.07 |
| 4 |
TMX09 |
-6.2040 |
Leu40 |
1.74 |
| Leu164 |
1.88 |
| 5 |
RTX05 |
-6.4070 |
Glu382 |
1.54 |
| His491 |
2.81 |
| Arg345 |
2.58 |
| Arg345 |
2.73 |
| Ser511 |
2.54 |
| 6 |
RTX01 |
-6.4925 |
Arg345 |
2.62 |
| Arg345 |
2.57 |
| His491 |
2.82 |
| Arg510 |
2.35 |
| 7 |
PTX03 |
-6.9362 |
Ser524 |
2.06 |
| Arg345 |
2.74 |
| Arg345 |
1.98 |
| Arg510 |
2.53 |
| His551 |
2.89 |
| 8 |
PTX04 |
-7.2820 |
Ser524 |
2.13 |
| Arg345 |
1.91 |
| Arg345 |
2.68 |
| Arg510 |
2.57 |
| His551 |
2.77 |
| iEstimated Molecular Mechanics Generalized-Born Volume Integral (MM/GBVI) [36] binding free energy (Kcal/mol) calculated as “S score” by MOE docking software |
| iiHydrogen bond length calculated from docked pose by using Ligand interaction tool of MOE |
|
