Binding information for 3e6y_ligand_1_6.mol2(FDBF00627)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3e6y_ligand_1_6.mol2 | 3e6y | 0.8 | -7.86 | C(C)(C)[C@H]1[C@@H]2C[C@@H]([C@@H]([C@H]3C(=C[C@]2(CC1)C)[C@@H](CC3)O)C)O | 21 |
Structure and binding mode of 3e6y_ligand_1_6.mol2(FDBF00627)
Important binding residues for 3e6y_ligand_1_6.mol2(FDBF00627)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3e6y | VAL53 | -0.64 | 0.03 | -0.61 | -0.18 | -0.78 |
| 3e6y | PHE126 | -0.95 | 0.11 | -0.84 | 0.12 | -0.72 |
| 3e6y | LYS129 | -0.75 | -6.41 | -7.16 | 5.27 | -1.89 |
| 3e6y | PRO174 | -1.24 | -0.15 | -1.39 | 0.87 | -0.52 |
| 3e6y | ILE175 | -1.73 | -0.06 | -1.79 | 0.09 | -1.70 |
| 3e6y | GLY178 | -0.48 | 0.07 | -0.41 | -0.04 | -0.45 |
| 3e6y | LEU225 | -0.56 | 0.16 | -0.4 | -0.27 | -0.67 |
| 3e6y | ILE226 | -1.01 | -0.63 | -1.64 | 0.94 | -0.70 |
