Table 4.
Summary of data from Molecular Dynamics Simulations of apo and holo structures of Human Telomerase.
| RMSD | hTERT-Apo | hTERT-Curcumin | hTERT-Augustamine | hTERT-Camptothecin |
|---|---|---|---|---|
| Total RMSD | 37.815 | 45.452 | 40.772 | 43.652 |
| Average RMSD | 1.801 | 2.164 | 1.942 | 2.079 |
| Lowest RMSD | 0 | 0 | 0 | 0 |
| Highest RMSD | 2.548 | 3.165 | 3.38 | 2.87 |
| Time Frame of Highest RMSD | 14 | 19 | 21 | 13 |
| Time Frame of Lowest RMSD | 1 | 1 | 1 | 1 |
| RMSD Peak Distribution | ||||
| 0.00–0.49A | 1 | 1 | 1 | 1 |
| 0.50–0.99A | 0 | 0 | 0 | 0 |
| 1.00–1.49A | 3 | 1 | 1 | 2 |
| 1.50–1.99A | 9 | 5 | 13 | 4 |
| 2.00–2.49A | 6 | 8 | 3 | 8 |
| 2.50–2.99A | 2 | 4 | 1 | 6 |
| 3.00–3.49A | 0 | 2 | 2 | 0 |
| 3.50–3.99 | 0 | 0 | 0 | 0 |
| 4.00–4.49 | 0 | 0 | 0 | 0 |
| 4.50–4.99 | 0 | 0 | 0 | 0 |
| 5.00–5.49 | 0 | 0 | 0 | 0 |
| RMSF | ||||
| Total Global RMSF | 167.828 | 174.503 | 188.648 | 169.853 |
| Average Global RMSF | 1.062 | 1.104 | 1.194 | 1.075 |
| Least Fluctuation | 0.413 | 0.375 | 0.404 | 0.387 |
| Highest Fluctuation | 5.191 | 8.189 | 6.749 | 5.012 |
| Range of RMSF | 4.778 | 7.814 | 6.345 | 4.625 |
| B Factor | ||||
| Global Average B Factor |
256.14 |
270.7 |
325.433 |
207.164 |
|
PCA |
Total (Mean) |
Total (Mean) |
Total (Mean) |
Total (Mean) |
| Total global motions (PC1-3) | 28.63 (9.543) | 26.786 (8.929) | 29.511 (9.837) | 27.583 (9.194) |
| Average global motions (PC1-3) | 0.181 (0.06) | 0.17 (0.057) | 0.188 (0.063) | 0.171 (0.057) |
| PC1 Eigenvalue (%) | 47.91 | 49.64 | 53.39 | 31.7 |
| PC2 Eigenvalue (%) | 12.28 | 12.25 | 11.28 | 28.79 |
| PC3 Eigenvalue (%) | 7.77 | 7.34 | 8.24 | 10.21 |
| Total (%) | 67.96 | 69.23 | 72.91 | 70.7 |
| DCC Analysis | ||||
| Total No of anti-correlating residues | 110 | 96 | 97 | 108 |
| Number of H Bonds per cycle | ||||
| Average | 124.68 | 131.23 | 124.41 | 127.09 |
| Maximum no of H bonds | 145 | 148 | 145 | 142 |
| Minimum no of bonds | 102 | 99 | 109 | 109 |
| Range | 43 | 49 | 36 | 33 |
| H Bond Occupancy | ||||
| No of bonds Found | 2309 | 2364 | 2235 | 2287 |
| Donor | SOL488-Side | SOL537-Side | SOL955-Side | SOL490-Side |
| Acceptor | ASP988-Side | ASP988-Side | ALA1077-Main | ASP988-Side |
| % Occupancy | 81.82% | 86.36% | 59.09% | 86.36% |