Binding information for 1o9e_ligand_1_0.mol2(FDBF00626)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o9e_ligand_1_0.mol2 | 1o9e | 0.771429 | -7.69 | [C@@H]12[C@@H](C[C@@H]([C@@]1(C=C1CCC[C@H]1[C@H]([C@H](C2)O)C)C)O)CC | 20 |
Structure and binding mode of 1o9e_ligand_1_0.mol2(FDBF00626)
Important binding residues for 1o9e_ligand_1_0.mol2(FDBF00626)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1o9e | ASN49 | -1.83 | 0.16 | -1.67 | 1.30 | -0.36 |
| 1o9e | VAL53 | -0.95 | 0.01 | -0.94 | -0.19 | -1.14 |
| 1o9e | LYS56 | -0.77 | -3.93 | -4.7 | 4.21 | -0.49 |
| 1o9e | PHE126 | -0.64 | -0.20 | -0.84 | 0.26 | -0.59 |
| 1o9e | ASP133 | -0.08 | -0.17 | -0.25 | -0.22 | -0.47 |
| 1o9e | PRO174 | -1.66 | -0.26 | -1.92 | 0.19 | -1.73 |
| 1o9e | ILE175 | -1.30 | -0.24 | -1.54 | 0.28 | -1.26 |
| 1o9e | GLY178 | -0.55 | 0.09 | -0.46 | 0.10 | -0.36 |
| 1o9e | LEU225 | -0.34 | 0.16 | -0.18 | -0.31 | -0.49 |
| 1o9e | ILE226 | -1.15 | 0.12 | -1.03 | -0.24 | -1.27 |
