Binding information for 1p6e_ligand_2_46.mol2(FDBF00103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6e_ligand_2_46.mol2 | 1p6e | 1 | -5.98 | CCOC(=O)C | 6 |
Structure and binding mode of 1p6e_ligand_2_46.mol2(FDBF00103)
Important binding residues for 1p6e_ligand_2_46.mol2(FDBF00103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6e | PHE66 | -1.50 | 0.04 | -1.46 | 0.04 | -1.43 |
| 1p6e | HIS69 | -0.29 | -0.03 | -0.32 | -0.20 | -0.52 |
| 1p6e | PHE70 | -0.90 | -0.27 | -1.17 | 0.22 | -0.95 |
| 1p6e | ASP122 | -0.07 | -0.34 | -0.41 | -0.72 | -1.12 |
| 1p6e | THR133 | -0.93 | -1.33 | -2.26 | 0.61 | -1.65 |
| 1p6e | ASN134 | -0.56 | -2.37 | -2.93 | 1.93 | -1.00 |
| 1p6e | HIS142 | -0.79 | 0.81 | 0.02 | -0.64 | -0.61 |
| 1p6e | GLU146 | -0.15 | -0.12 | -0.27 | -2.44 | -2.70 |
