Binding information for 1o9e_ligand_1_2.mol2(FDBF00626)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o9e_ligand_1_2.mol2 | 1o9e | 0.771429 | -7.76 | C[C@@H]1C2=C[C@@]3([C@@H](CC[C@@H]3O)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C | 19 |
Structure and binding mode of 1o9e_ligand_1_2.mol2(FDBF00626)
Important binding residues for 1o9e_ligand_1_2.mol2(FDBF00626)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1o9e | ASN49 | -1.84 | 0.09 | -1.75 | 1.41 | -0.34 |
| 1o9e | VAL53 | -0.92 | 0.01 | -0.91 | -0.21 | -1.11 |
| 1o9e | LYS56 | -0.75 | -3.86 | -4.61 | 4.07 | -0.54 |
| 1o9e | PHE126 | -1.10 | -0.22 | -1.32 | 0.25 | -1.07 |
| 1o9e | ASP133 | -0.10 | -0.18 | -0.28 | -0.50 | -0.79 |
| 1o9e | PRO174 | -1.60 | -0.24 | -1.84 | 0.22 | -1.62 |
| 1o9e | ILE175 | -1.39 | -0.23 | -1.62 | 0.26 | -1.36 |
| 1o9e | GLY178 | -0.55 | 0.09 | -0.46 | 0.12 | -0.34 |
| 1o9e | ILE226 | -0.74 | 0.12 | -0.62 | -0.19 | -0.81 |
