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The interactions of compound 20d and natural ligand in 1GFW at the active site.
| Interaction type | 20d | Isatin Sulphonamide |
|---|---|---|
| Van der waals | – | – |
| Conventional hydrogen bond | – | Arg 207, Gly 122 |
| Carbon hydrogen bond | – | His 121 |
| Pi-pi stacked | Phe 256 | Phe 256 |
| Pi-pi T-shaped | His 121, Tyr 204 | Tyr 204 |
| Pi-alkyl | Trp 206. Tyr 204 | Trp 206 |
| Pi-cation | His 121 | – |
| Pi-hydrogen bond | Tyr 204 | Cys 163 |
| Pi-sulfur | Cys 163 | – |
