Binding information for 1o9e_ligand_2_17.mol2(FDBF00748)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o9e_ligand_2_17.mol2 | 1o9e | 0.568627 | -7.71 | O(C)C[C@@H]1C2=C[C@@]3([C@@H](CC[C@@H]3O)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C | 21 |
Structure and binding mode of 1o9e_ligand_2_17.mol2(FDBF00748)
Important binding residues for 1o9e_ligand_2_17.mol2(FDBF00748)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1o9e | VAL53 | -0.93 | 0.07 | -0.86 | -0.26 | -1.12 |
| 1o9e | LYS56 | -0.77 | -4.55 | -5.32 | 4.72 | -0.59 |
| 1o9e | PHE126 | -2.07 | -0.76 | -2.83 | 0.53 | -2.30 |
| 1o9e | MET130 | -0.63 | 0.34 | -0.29 | -0.22 | -0.51 |
| 1o9e | PRO174 | -1.61 | -0.18 | -1.79 | 0.16 | -1.63 |
| 1o9e | ILE175 | -1.51 | -0.11 | -1.62 | 0.15 | -1.47 |
| 1o9e | GLY178 | -0.57 | 0.19 | -0.38 | 0.02 | -0.36 |
| 1o9e | ILE226 | -0.74 | 0.14 | -0.6 | -0.21 | -0.81 |
