Binding information for 1p6e_ligand_3_244.mol2(FDBF00192)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6e_ligand_3_244.mol2 | 1p6e | 0.727273 | -6.12 | CCOC(=O)CC | 7 |
Structure and binding mode of 1p6e_ligand_3_244.mol2(FDBF00192)
Important binding residues for 1p6e_ligand_3_244.mol2(FDBF00192)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6e | THR65 | -0.44 | -0.15 | -0.59 | 0.26 | -0.33 |
| 1p6e | PHE66 | -1.58 | 0.05 | -1.53 | 0.03 | -1.49 |
| 1p6e | HIS69 | -0.29 | -0.02 | -0.31 | -0.21 | -0.52 |
| 1p6e | PHE70 | -0.92 | -0.24 | -1.16 | 0.19 | -0.97 |
| 1p6e | ASP122 | -0.07 | -0.24 | -0.31 | -0.83 | -1.13 |
| 1p6e | THR133 | -1.03 | -1.37 | -2.4 | 0.73 | -1.67 |
| 1p6e | ASN134 | -0.85 | -2.48 | -3.33 | 2.15 | -1.17 |
| 1p6e | LEU135 | -0.58 | -0.03 | -0.61 | 0.07 | -0.55 |
| 1p6e | HIS142 | -0.81 | 0.82 | 0.0099999999999999 | -0.66 | -0.65 |
| 1p6e | GLU146 | -0.15 | -0.04 | -0.19 | -2.55 | -2.73 |
