TABLE 2.
Interactions of compounds with active sites of the target proteins
| Entry | Interactions Type | 6M71 | 6YB7 | 6LGZ |
|---|---|---|---|---|
| 6 | H‐bound | Ser814 | Lys5 | Arg403, Gly496 |
| Hydrophobic | Ala762, Leu758, Cys813, Cys799, Trp800, Trp617, Tyr619 | Leu286, Tyr126 | Tyr495, Tyr505, Phe497, Tyr453, Ala387, Pro389, Phe390 | |
| Charged (−) | Asp618, Asp761, Asp760, Glu811 | Glu288, Asp289, Glu290, Asp197 | Asp38, Glu37, Glu35, Glu406 | |
| Charged (+) | Lys798 | Arg131, Lys137 | Lys353, Arg393 | |
| Polar | Ser139, Gln127 | Ser494, Gln493, His34, Asn33, Gln389 | ||
| 7 | H‐bound | Ser814 | Lys5 | Arg403 |
| Hydrophobic | Ala762, Cys813, Cys622, Tyr619, Trp800, Trp617, Tyr619 | Leu286, Cys128, Ala129 | Tyr495, Tyr505, Phe497, Tyr453, Ala387, Pro389, Phe390 | |
| Charged (−) | Asp618, Asp761, Asp760, Glu811 | Glu288, Asp289, Glu290, Asp197 | Asp38, Glu37, Glu35, Glu406 | |
| Charged (+) | Lys798 | Arg131, Lys137 | Arg393 | |
| Polar | His810 | Ser284 | Ser494, Gln493, His34, Asn33, Gln389 | |
| 8 | H‐bound | |||
| Hydrophobic | Ala762, Phe812, Cys813, Pro620 Trp800, Trp617, Tyr619, Val763 | Leu286, Leu287, Cys128 | Tyr505, Ala387, Ala386, Phe356, Val503 | |
| Charged (−) | Asp618, Asp761, Asp760, Glu811 | Glu288, Asp289, Glu290 | Asp405 | |
| Charged (+) | Lys798, Lys621 | Lys137, Lys5 | Arg403, Arg393 | |
| Polar | Gln127, Ser284, Thr199 | His34, Thr324 | ||
| 9 | H‐bound | |||
| Hydrophobic | Ala762, Leu758, Cys813, Phe812 Trp800, Trp617, Tyr619, Val763 Cys622, Pro620 | Leu286, Tyr126, Leu287, Tyr237, Tyr239 | Tyr505, Ala387, Ala387, Tyr453 | |
| Charged (−) | Asp618, Asp761, Asp760, Glu811 | Glu288, Asp289, Glu290, Asp197 | Glu37, Glu35, Glu406 | |
| Charged (+) | Lys798, Lys621 | Arg131, Lys137, Lys5 | Arg403, Arg408, Lys353, Lys417 | |
| Polar | Asn238, Thr199, Thr198 | His34 | ||
| 13 | H‐bound | Trp800 | ||
| Hydrophobic | Cys813, Cys799, Phe812, Trp800, Trp617, Ala797 | Leu286, Leu287, Tyr239 | Tyr505, Ala387, Tyr453, Tyr495 | |
| Charged (−) | Asp618, Asp761, Glu811 | Glu288, Asp289, Glu290, | Glu37, Asp38, Glu406, Asp405 | |
| Charged (+) | Lys798 | Arg131, Lys137 | Arg403, Lys353, Lys414 | |
| Polar | Ser814, His810 | Ser284, Thr199 | His34, Gln409 | |
| 14 | H‐bound | |||
| Hydrophobic | Cys799, Tyr619, Phe812, Trp800, Trp617, Ala797 | Leu286, Leu287, Tyr239 | Tyr505, Ala387, Tyr453, Tyr495 | |
| Charged (−) | Asp618, Asp761, Glu796, Glu811 | Glu288, Asp289, Glu290 | Glu37, Asp38, Glu406, Asp405 | |
| Charged (+) | Lys798 | Arg131, Lys137 | Arg403, Arg393, Lys417 | |
| Polar | Ser284, Thr199 | His34, Asn33, Ser494 | ||
| 16 | H‐bound | Ser814 | Asp289 | Gly496, Arg403 |
| Hydrophobic | Leu758, Phe812, Cys813, Trp800, Trp617, Tyr619 | Leu286, Leu287, Thr126, Cys128 | Tyr505, Ala387, Tyr453, Tyr495 | |
| Charged (−) | Asp618, Asp761, Asp760, Glu811 | Glu288, Glu290 | Glu37, Asp38, Glu406 | |
| Charged (+) | Lys798 | Arg131, Lys137, Lys5 | Arg403, Lys353, Arg393 | |
| Polar | Ser139, Gln127 | His34, Asn33, Ser494 | ||
| 15 | H‐bound | Ser814 | Lys5 | Arg403 |
| Hydrophobic | Cys813, Cys799, Trp800, Phe812, Ala797 | Leu286, Leu287, Ala285, Leu282 | Tyr505, Ala387, Ala386, Phe356 | |
| Charged (−) | Asp618, Asp761, Glu811 | Glu288, Asp289, Glu290 | Glu37, Asp405, Glu406 | |
| Charged (+) | Lys798 | Lys137, Arg131 | Arg403, Lys353, Arg393, Arg408, Lys417 | |
| Polar | His810 | Thr199 | His34, Gln409 |