Table 4 The values of RMSD, RMSF, RGyr, and ∆G Bind for B10- and B15-hMAO-B.
Compounds | RMSD (Å) | RMSF (Å) | RGyr (Å) | Binding energy (kcal/mol) |
|---|---|---|---|---|
hMAO-B Apo protein | ||||
Minimum | 1.065 | 0.418 | 4.333 | – |
Maximum | 3.179 | 9.519 | 4.658 | – |
Average | 2.232 | 1.054 | 4.493 | – |
B10-hMAO-B | ||||
Minimum | 1.008 | 0.451 | 4.173 | − 59.82 |
Maximum | 2.364 | 7.113 | 4.740 | − 86.59 |
Average | 2.038 | 0.917 | 4.485 | − 75.37 |
B15-hMAO-B | ||||
Minimum | 3.024 | 0.390 | 4.323 | − 70.82 |
Maximum | 2.937 | 8.099 | 4.575 | − 101.88 |
Average | 2.999 | 0.944 | 4.470 | − 87.97 |
