| No. |
PDB ID of Receptor Protein |
Protein |
ΔGbindi (kcal/mol) |
Amino acids with hydrogen bonding potential |
Distanceii
(Å) |
| MTX04 |
| 1 |
1drf |
Human DHFR |
-5.9421 |
Glu30 |
1.59 |
| Gln35 |
2.88 |
| Lys63 |
2.65 |
| Lys63 |
2.72 |
| 2 |
4dp3 |
DHFR domain of PfDHFR-TS (Quadruple mutant) |
-7.6275 |
Asp54 |
2.04 |
| Arg59 |
2.31 |
| Ser120 |
2.57 |
| Arg122 |
2.99 |
| Leu164 |
2.32 |
| PTX03 |
| 6 |
1hvy |
Human TS |
-7.5608 |
Tyr135 |
2.16 |
| Arg50 |
2.26 |
| Ser126 |
2.30 |
| 7 |
4dp3 |
TS domain of PfDHFR-TS (Quadruple mutant) |
-6.9362 |
Ser524 |
2.06 |
| Arg345 |
2.74 |
| Arg345 |
1.98 |
| Arg510 |
2.53 |
| His551 |
2.89 |
| iEstimated MM/GBVI 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 |
