Table 1.
List of residues pairs participating in hydrogen bond formation during the entire MD simulation run
| S. No. | Donor | Acceptor | Occupancy (%) |
|---|---|---|---|
| 1 | Leu 348 (M) | Embelin | 92.81 |
| 2 | Gly349 (M) | Embelin | 73.54 |
| 3 | Gln406 (S) | Embelin | 96.74 |
| 4 | Embelin | Gly346(M) | 43.43 |
| 5 | Thr347 (S) | Embelin | 1.82 |
| 6 | His405 (S) | Embelin | 3.79 |
| 7 | Embelin | Gly349 (M) | 4.03 |
| 8 | Val314 (M) | Embelin | 0.10 |
| 9 | Embelin | Val314 (M) | 0.10 |
| 10 | Embelin | Thr347 (S) | 1.87 |
| 11 | Embelin | Glh406 (S) | 13.71 |
| 12 | Embelin | Pro437 (M) | 21.33 |
| 13 | Embelin | Asp344 (M) | 0.29 |
| 14 | Leu348 (S) | Embelin | 4.94 |
| 15 | Thr347 (M) | Embelin | 3.26 |
| 16 | Embelin | Asp313 (S) | 0.10 |
| 17 | His409 (S) | Embelin | 41.56 |
| 18 | Met345 (S) | Embelin | 0.10 |
| 19 | Embelin | Met345 (S) | 0.14 |
| 20 | Embelin | Ile438 (M) | 0.05 |
| 21 | Val314 (S) | Embelin | 0.10 |
| 22 | Embelin | Val314 (S) | 0.10 |
| 23 | Embelin | Met345 (M) | 5.90 |
| 24 | Embelin | His405 (S) | 0.14 |
| 25 | Pro437 (S) | Embelin | 6.14 |
| 26 | Embelin | Leu348 (M) | 0.77 |
| 27 | Embelin | Leu348 (S) | 0.43 |
| 28 | Embelin | His409 (S) | 0.05 |
| 29 | Embelin | Tyr436 (S) | 0.34 |
| 30 | Tyr436 (S) | Embelin | 0.05 |
| 31 | Embelin | Tyr390 (S) | 0.24 |
| 32 | Embelin | Pro437 (S) | 0.05 |
| 33 | Tyr390 (S) | Embelin | 0.05 |
| 34 | Embelin | Thr347 (M) | 0.05 |
(M) Main chain, (S) Side Chain. The residues in bold format are the ones that were involved in H-bond formation in the representative average structure of TACE-embelin complex, obtained subsequent to molecular dynamics simulations.