Table 3.
Docking Profiles of HH-N25 with Progesterone, Aldosterone, and Topoisomerase 1 Activities
| Interaction | HH-N25-TOP1 Complex | CPT-TOP1 Complex | HH-N25-PR Complex | HH-N25-AR Complex |
|---|---|---|---|---|
| ΔG (kcal/mol) | −8.3 | −8.8 | −8.4 | −9.7 |
| H-bond (distance, Å) | Lys493 (2.45) | Gly490 (2.41) | Gly683 (2.74) | |
| Thr501 (1.88) | Asn491 (1.94) | Pro682 (2.21) | ||
| Lys532 (3.44) | Thr501 (2.91) | |||
| Asp533 (3.00) | ||||
| π-alkyl | Ala499 | Ala499 | Leu929 | Ala748 |
| Arg364 | Lys532 | Ile920 | Arg752 | |
| Arg488 | Arg364 | Lys885 | Val684 | |
| Lys532 | Arg488 | Arg752 | ||
| Trp751 | ||||
| π-sigma | Thr498 | Thr498 | Pro927 | Val684 |
| Lys532 | ||||
| π-cation | Arg752 | |||
| π-π T-shaped | His881 | His714 | ||
| π-π stacked | Trp751 | |||
| π-anion | Asp533 | Asp533 | ||
| Van der Waal forces | His367 | Ser534 | Asp878 | Asn756 |
| Ser423 | His367 | Asp882 | Pro766 | |
| Gln421 | Lys493 | His888 | Tyr763 | |
| Phe361 | Gly531 | Val884 | Lys808 | |
| Gly490 | Val502 | Thr829 | Val685 | |
| Asn491 | Gly503 | Val925 | Val715 | |
| Gly503 | Ala489 | Gly923 | Gln711 | |
| Ser534 | Phe804 | |||
| Glu681 | ||||
| Pro801 | ||||
| Hydrophobic interaction (distance, Å) | Phe361 (3.71) | Arg364 (3.55) | His881 (3.65) | Pro682 (3.77) |
| Arg364 (3.67) | Arg488 (3.99) | Val884 (3.96) | Val684 (3.26) | |
| Gln421 (3.71) | Thy498 (3.72) | Lys885 (3.78) | Val685 (3.63) | |
| Ala499 (3.62) | Lys (3.60) | Ile920 (3.84) | Gln711 (3.74) | |
| Lys532 (3.60) | Leu929 (3.56) | His714 (3.75) | ||
| Val715 (3.85) | ||||
| Arg752 (3.78) | ||||
| Tyr763 (3.54) | ||||
| Pro766 (3.70) |
Abbreviations: TOP, topoisomerase; CPT, camptothecin; AR, androgen receptor; PR, progesterone receptor.