Table 4.
Interaction of ligand molecules with NSP13 macromolecule
| Ligand (Pubchem ID) | Hydrogen bond | Hydrophobic interaction | ||||||
|---|---|---|---|---|---|---|---|---|
| Alkyl | π-alkyl | π-σ | π-πT-shaped | π-Cation | π-anion | π-sulfur | ||
| Ivermectin (CID6321424) | A135, D383, H230 | A338, V181, K139, L138 | H311, Y382 | |||||
| Scutellarein (CID5281697) | Y120, Y420, T380 | L138, K139 | L138 | Y120 | ||||
| Myricetin (CID5281672) | F422, Y421, Y120, T380 | L138, T380 | Y120 | |||||
| Suramin (CID5361) | A407, T410, L412, T413, | L405 | P408 | Y515 | R560 | D534 | Y515 | |
| S486, N516, H554, R560, P175 | ||||||||
| Nogalamycin (CID5289019) | A407, N516, R560, D534 | P175 | P408, Y515, H554 | |||||
| Doxorubicin (CID31703) | Y324, S289, G285 | H290 | G538 | |||||
| Paclitaxel (CID36314) | N179, R409, T380 | K139 | A407, L139 | T380 | Y120 | D383 | ||
| SSYA10-002 (CID2826467) | T380, T410, P172 | R409 | E142 | |||||
| Amenamevir (CID11397521) | T410, E142, F145 | A407, K146, P408, Y180 | ||||||
| ST-193 (CID349985067) | T380 | L138, R409, L411 | K139, R409, A135, Y120 | L138 | E143 | |||
| Ribavirin 5'-diphosphate (CID124970) | P283, T286, S289, G285, Q404, T566, R567, K288, P284, H290 | |||||||
| Pritelivir (CID491941 | AR339, N361, T228, N179 | R409, V181 | K146 | V181 | ||||
| Ribavirin 5'-triphosphate (CID122108) | K288, E375, G282, P283, G285, R567 | |||||||
| DRBT (CID506146) | T286, E540, E375 | L317, K320 | R443 | R567 | ||||
| Famciclovir (CID3324) | N179, R409, T410, E143, T228, E142 | |||||||
| GTPL10881-Compound-16 (CID146170994) | T380, M380, D383 | A407, R409 | T380 | D374 | M378 | |||
| Valaciclovir (CID135398742) | K320, D374, G282, S289, G400 | A316, L317 | ||||||
| 4,5,6,7-Tetrabromobenzotriazole (CID1694) | Q531, T530, D204, S523 | L526, P529 | P529 | E201, D204 | ||||
| SSYA10-001 (CID2807230) | G538, R567 | A313, A316, L317, P284 | D374 | |||||