Table 7.
Clusters, its representative frame and the protein-ligand complexes interactions.
| TMPRSS2_ camostat complex | ||||
|---|---|---|---|---|
| Cluster number (representative frame) |
Hydrophobic |
Hydrogen bond |
Salt-bridges |
Pi-cation |
| Cluster 1 (frame 92) | None | A190 (2) Q192 D217 E218 A220 | D189 | H57 |
| Cluster 2 (frame 618) | Q192–V213 | R41 A190 S195 D217 E218 | H57–D189 | None |
| Cluster 3 (frame 284) | Q192 | A190 (2) S195 D217 (2) | D189 | None |
| Cluster 4 (frame 728) | None | |||
| Cluster 5 (frame 915) |
Q192 |
|
|
|
| TMPRSS2_(Cryptospirolepine) complex | ||||
| Cluster number (representative frame) |
Hydrophobic |
Pi-stacking |
Pi-cation |
|
| Cluster 1 (frame 747) | No Interactions | |||
| Cluster 2 (frame 121) | Y149(2) | None | R41 | |
| Cluster 3 (frame 515) | No Interactions | |||
| Cluster 4 (frame 966) | P28, H119 | W207 | None | |
| Cluster 5 (frame 699) |
No Interactions |
|
||
| ACE2_(Cryptospirolepine) complex | ||||
| Cluster number (representative frame) |
Hydrophobic |
Hydrogen bond |
Pi-stacking |
|
| Cluster 1 (Frame 39) | L73, L100, F390, L391 | None | None | |
| Cluster 2 (Frame157) | L39, F40 (2), W69, L73, F390 (2), L391 | N394 | F40, W69 | |
| Cluster 3 (Frame433) | L39, F40 (2), W69 (3), L73, A99, F390 (2) | None | F40, W69 | |
| Cluster 4 (Frame736) | F40, W69 (2), L73, L100, F390 (2) | None | F40, W69 | |
| Cluster 5 (Frame843) |
F40, L73, F390 |
None |
W69 |
|
| S protein_(3-Benzoylhosloppone) complex | ||||
| Cluster number (representative frame) | Hydrophobic | Hydrogen bond | Pi-stacking | |
| Cluster 1 (Frame316) | Y38, E224, P225 | Y38 | F43 | |
| Cluster 2 (Frame577) | F43 | None | F43 | |
The amino acids in bold are the most common in each complex.