TABLE 3.
H–bonds formed by the ligand molecule with the targeted proteins.
| Donor | Acceptor | Occupancy |
|---|---|---|
| Ligand‐05 | ||
| LIG627‐Side‐O7 | THR85‐Main‐O | 6.72% |
| ASN82‐Side‐ND2 | LIG627‐Side‐O3 | 0.20% |
| LIG627‐Side‐O7 | THR85‐Side‐OG1 | 0.10% |
| LIG627‐Side‐O3 | THR85‐Side‐OG1 | 2.51% |
| THR85‐Main‐N | LIG627‐Side‐O3 | 0.65% |
| THR85‐Main‐N | LIG627‐Side‐O2 | 1.15% |
| THR85‐Side‐OG1 | LIG627‐Side‐O2 | 0.05% |
| LIG627‐Side‐O6 | GLU93‐SideOE2 | 37.04% |
| LIG627‐Side‐O6 | GLU93‐SideOE1 | 26.62% |
| LIG627‐Main‐N | GLU89‐Side‐OE2 | 26.72% |
| LIG627‐Main‐N | GLU89‐Side‐OE1 | 27.82% |
| Ligand‐stand | ||
| LIG627‐Side‐O2 | THR86‐Main‐O | 0.30% |
| ASN196‐Side‐ND2 | LIG627‐Main‐O | 0.20% |
| ASN196‐Side‐ND2 | LIG627‐Side‐O1 | 0.10% |
| LIG627‐Side‐O2 | THR85‐Main‐O | 2.50% |
| THR85‐Main‐N | LIG627‐Side‐O2 | 6.69% |