Table 3.
Combinational mode and energy analysis during the simulations (kcal/mol).
| PTP1B | Catalytic site of SHP-2 | ||||||
|---|---|---|---|---|---|---|---|
|
|
|
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| RMSF c (nm) | DLB d (nm) | Catalytic site (Kcal/mol) | Site B (Kcal/mol) | RMSF c (nm) | Catalytic Site (kcal/mol) | Site B (kcal/mol) | |
| 13 | 0.07 | 0.70 ± 0.11 | −39.30 ± 2.80 | −34.30 ± 2.14 | 0.64 | −43.73 ± 5.18 | −8.3 ± 2.17 |
| 15 | 0.49 | 1.10 ± 0.28 | −42.00 ± 6.39 | −20.74 ± 4.51 | 0.85 | −45.97 ± 6.39 | −3.5 ± 1.76 |
| 20 | 0.33 | 0.86 ± 0.30 | 40.70 ± 7.92 | −24.67 ± 5.12 | 0.67 | −42.27 ± 4.92 | −4.9 ± 2.66 |
RMSF c: the root mean square fluctuations for heavy atoms of small molecule during the simulations; DLB d: average Distances between Ligands and central point of site B in protein PTP1B during the simulations.