Binding information for 1o9e_ligand_2_1.mol2(FDBF00627)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o9e_ligand_2_1.mol2 | 1o9e | 0.823529 | -8.00 | C[C@@H]1C2=C[C@@]3([C@@H]([C@@H](C[C@@H]3O)CC)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C | 21 |
Structure and binding mode of 1o9e_ligand_2_1.mol2(FDBF00627)
Important binding residues for 1o9e_ligand_2_1.mol2(FDBF00627)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1o9e | ASN49 | -1.86 | 0.15 | -1.71 | 1.39 | -0.31 |
| 1o9e | VAL53 | -0.96 | 0.01 | -0.95 | -0.21 | -1.16 |
| 1o9e | LYS56 | -0.79 | -3.99 | -4.78 | 4.27 | -0.51 |
| 1o9e | PHE126 | -1.10 | -0.22 | -1.32 | 0.26 | -1.06 |
| 1o9e | ASP133 | -0.11 | -0.14 | -0.25 | -0.55 | -0.79 |
| 1o9e | PRO174 | -1.68 | -0.25 | -1.93 | 0.18 | -1.75 |
| 1o9e | ILE175 | -1.40 | -0.23 | -1.63 | 0.27 | -1.36 |
| 1o9e | GLY178 | -0.57 | 0.08 | -0.49 | 0.14 | -0.35 |
| 1o9e | LEU225 | -0.34 | 0.16 | -0.18 | -0.32 | -0.50 |
| 1o9e | ILE226 | -1.16 | 0.12 | -1.04 | -0.23 | -1.27 |
