Binding information for 3e6y_ligand_frag_6.mol2(FDBF00627)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3e6y_ligand_frag_6.mol2 | 3e6y | 0.8 | -7.50 | C1[C@H]2CCC[C@@]2(C=C2[C@@H](CC[C@H]2[C@H]([C@H]1O)C)O)C | 18 |
Structure and binding mode of 3e6y_ligand_frag_6.mol2(FDBF00627)
Important binding residues for 3e6y_ligand_frag_6.mol2(FDBF00627)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3e6y | VAL53 | -0.62 | 0.03 | -0.59 | -0.17 | -0.76 |
| 3e6y | PHE126 | -0.95 | 0.11 | -0.84 | 0.12 | -0.72 |
| 3e6y | LYS129 | -0.73 | -6.36 | -7.09 | 5.17 | -1.91 |
| 3e6y | PRO174 | -1.15 | -0.17 | -1.32 | 0.84 | -0.48 |
| 3e6y | ILE175 | -1.71 | -0.06 | -1.77 | 0.09 | -1.68 |
| 3e6y | GLY178 | -0.47 | 0.07 | -0.4 | -0.05 | -0.45 |
| 3e6y | ILE226 | -0.68 | -0.66 | -1.34 | 0.86 | -0.49 |
