Table 4.
Interactions between melatonin and coronavirus2 protein residues.
| PDB IDs | Name | Label | Hydrophobicity | pKa | Avg. isotropic displacement (Å)2 | Secondary structure | Residue solvent accessibility (Å)2 | Sidechain solvent accessibility (Å)2 | Percent solvent accessibility (Å)2 | Percent sidechain solvent accessibility (Å)2 |
|---|---|---|---|---|---|---|---|---|---|---|
| 6LU7 | Histidine | A:His41 | −3.2 | 6 | 38.866 | Helix | 34.075 | 21.85 | 19.464 | 17.602 |
| Methionine | A:Met49 | 1.9 | – | 61.459 | Turn | 69.279 | 50.785 | 38.073 | 39.363 | |
| Tyrosine | A:Tyr54 | −1.3 | 10 | 37.275 | Helix | 177.112 | 58.584 | 80.665 | 34.767 | |
| Leucine | A:Leu141 | 3.8 | – | 41.296 | Coil | 146.696 | 129.317 | 96.704 | 130.127 | |
| Asparagine | A:Asn142 | −3.5 | – | 45.276 | Turn | 167.056 | 128.991 | 113.179 | 133.44 | |
| Glycine | A:Gly143 | −0.4 | – | 38.475 | Turn | 60.921 | 15.095 | 85.049 | 62.827 | |
| Serine | A:Ser144 | −0.8 | – | 31.77 | Coil | 35.79 | 16.07 | 31.539 | 26.549 | |
| Cysteine | A:Cys145 | 2.5 | 9 | 32.06 | Turn | 26.583 | 21.399 | 20.472 | 27.646 | |
| Histidine | A:His164 | −3.2 | 6 | 30.766 | Sheet | 57.755 | 46.916 | 32.991 | 37.796 | |
| Methionine | A:Met165 | 1.9 | – | 37.842 | Sheet | 34.047 | 29.015 | 18.711 | 22.49 | |
| Glutamic acid | A:Glu166 | −3.5 | 4.3 | 36.048 | Sheet | 122.751 | 89.056 | 69.599 | 72.155 | |
| Histidine | A:His172 | −3.2 | 6 | 30.017 | Sheet | 116.35 | 52.725 | 66.461 | 42.475 | |
| Aspartic acid | A:Asp187 | −3.5 | 3.9 | 36.639 | Coil | 47.507 | 41.597 | 32.569 | 43.935 | |
| Arginine | A:Arg188 | −4.5 | 12 | 50.478 | Coil | 85.675 | 77.361 | 37.35 | 43.846 | |
| Glutamine | A:Gln189 | −3.5 | – | 43.289 | Coil | 134.002 | 110.464 | 75.154 | 88.119 | |
| 6M03 | Histidine | A:His41 | −3.2 | 6 | 44.353 | Helix | 90.166 | 20.405 | 51.505 | 16.438 |
| Methionine | A:Met49 | 1.9 | – | 58.974 | Helix | 123.264 | 51.423 | 67.741 | 39.858 | |
| Phenylalanine | A:Phe140 | 2.8 | – | 37.895 | Coil | 117.687 | 68.935 | 58.843 | 46.284 | |
| Leucine | A:Leu141 | 3.8 | – | 44.94 | Coil | 122.991 | 116.737 | 81.078 | 117.47 | |
| Asparagine | A:Asn142 | −3.5 | – | 54.727 | Turn | 157.144 | 128.895 | 106.464 | 133.34 | |
| Glycine | A:Gly143 | −0.4 | – | 42.9 | Turn | 45.267 | 23.146 | 63.196 | 96.335 | |
| Serine | A:Ser144 | −0.8 | – | 36.803 | Coil | 21.118 | 6.917 | 18.61 | 11.427 | |
| Cysteine | A:Cys145 | 2.5 | 9 | 38.353 | Turn | 31.983 | 26.799 | 24.631 | 34.622 | |
| Histidine | A:His163 | −3.2 | 6 | 33.44 | Sheet | 20.538 | 6.9 | 11.732 | 5.558 | |
| Histidine | A:His164 | −3.2 | 6 | 33.951 | Sheet | 61.269 | 57.028 | 34.998 | 45.942 | |
| Methionine | A:Met165 | 1.9 | – | 57.177 | Sheet | 20.059 | 18.046 | 11.024 | 13.988 | |
| Glutamic acid | A:Glu166 | −3.5 | 4.3 | 50.616 | Sheet | 99.525 | 74.28 | 56.43 | 60.184 | |
| Leucine | A:Leu167 | 3.8 | – | 52.523 | Coil | 45.031 | 40.757 | 29.685 | 41.013 | |
| Proline | A:Pro168 | −1.6 | – | 65.724 | Turn | 122.6 | 53.337 | 96.378 | 56.913 | |
| Histidine | A:His172 | −3.2 | 6 | 38.068 | Sheet | 77.66 | 41.72 | 44.361 | 33.609 | |
| Glutamine | A:Gln189 | −3.5 | – | 61.694 | Coil | 130.781 | 102.85 | 73.347 | 82.045 | |
| 6W63 | Histidine | A:His41 | −3.2 | 6 | 24.23 | Helix | 109.161 | 50.29 | 62.354 | 40.513 |
| Cysteine | A:Cys44 | 2.5 | 9 | 45.568 | Coil | 60.751 | 12.814 | 46.786 | 16.554 | |
| Methionine | A:Met49 | 1.9 | – | 66.152 | Coil | 82.928 | 78.088 | 45.574 | 60.526 | |
| Leucine | A:Leu50 | 3.8 | – | 65.366 | Coil | 113.773 | 105.164 | 75.001 | 105.82 | |
| Proline | A:Pro52 | −1.6 | – | 45.346 | Coil | 39.512 | 5.032 | 31.061 | 5.369 | |
| Tyrosine | A:Tyr54 | −1.3 | 10 | 30.317 | Helix | 185.906 | 70.381 | 84.67 | 41.768 | |
| Histidine | A:His164 | −3.2 | 6 | 20.287 | Sheet | 125.035 | 91.897 | 71.422 | 74.032 | |
| Methionine | A:Met165 | 1.9 | – | 32.264 | Sheet | 45.811 | 24.487 | 25.176 | 18.979 | |
| Glutamic acid | A:Glu166 | −3.5 | 4.3 | 28.999 | Sheet | 171.193 | 136.411 | 97.065 | 110.52 | |
| Leucine | A:Leu167 | 3.8 | – | 34.562 | Coil | 66.89 | 48.305 | 44.095 | 48.608 | |
| Proline | A:Pro168 | −1.6 | – | 66.174 | Turn | 165.818 | 82.018 | 130.351 | 87.517 | |
| Aspartic acid | A:Asp187 | −3.5 | 3.9 | 23.642 | Coil | 45.934 | 39.584 | 31.491 | 41.809 | |
| Arginine | A:Arg188 | −4.5 | 12 | 45.901 | Coil | 103.831 | 91.196 | 45.265 | 51.687 | |
| Glutamine | A:Gln189 | −3.5 | – | 41.43 | Coil | 115.264 | 100.696 | 64.644 | 80.327 | |
| Threonine | A:Thr190 | −0.7 | – | 46.264 | Coil | 63.345 | 43.578 | 47.773 | 50.505 | |
| Glutamine | A:Gln192 | −3.5 | – | 40.842 | Coil | 75.091 | 18.832 | 42.114 | 15.023 |