Binding information for 3e6y_ligand_1_7.mol2(FDBF02464)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3e6y_ligand_1_7.mol2 | 3e6y | 0.756757 | -7.86 | C[C@@]1(C2=C[C@@]3([C@@H](C[C@@H]([C@@H]([C@@H]2CC1)C)O)CCC3)C)O | 19 |
Structure and binding mode of 3e6y_ligand_1_7.mol2(FDBF02464)
Important binding residues for 3e6y_ligand_1_7.mol2(FDBF02464)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3e6y | VAL53 | -0.63 | 0.02 | -0.61 | -0.16 | -0.77 |
| 3e6y | PHE126 | -1.38 | 0.12 | -1.26 | 0.18 | -1.08 |
| 3e6y | LYS129 | -0.72 | -6.75 | -7.47 | 6.37 | -1.11 |
| 3e6y | PRO174 | -1.17 | -0.31 | -1.48 | 0.93 | -0.55 |
| 3e6y | ILE175 | -1.96 | -0.10 | -2.06 | 0.15 | -1.91 |
| 3e6y | GLY178 | -0.50 | 0.22 | -0.28 | -0.04 | -0.31 |
| 3e6y | ILE226 | -0.70 | -0.85 | -1.55 | 1.02 | -0.52 |
