Research Article
An In Silico Approach towards the Prediction of Druglikeness Properties of Inhibitors of Plasminogen Activator Inhibitor1
Table 4
Binding energy of alpha-L-fucose with PAI1.
| | Bond | Energy | Residues involved |
| | Hydrogen | −2.50 (kcal/mol) | 2.84262 Å (length) | Val 1388 | | Hydrogen | −0.91 (kcal/mol) | 3.41776 Å (length) | Ser 1131 |
| | Hydrogen (nondirectional) | −4.04 (kcal/mol) | — |
| | Steric |
−52.65 (kcal/mol) (by PLP)
−17.65 (kcal/mol) (by LJ16-6) | Asp 948, Gly 949, Pro 947, Thr 945, Thr 946, Tyr 951, Ala 1130, Asp 1389, Glu 1387, Pro 1393, Thr 1386, Val 1127, Val 1136 |
|
|
