Binding information for 1p6e_ligand_2_37.mol2(FDBF00103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6e_ligand_2_37.mol2 | 1p6e | 1 | -5.83 | CCOC(=O)C | 6 |
Structure and binding mode of 1p6e_ligand_2_37.mol2(FDBF00103)
Important binding residues for 1p6e_ligand_2_37.mol2(FDBF00103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6e | PHE66 | -1.53 | -0.01 | -1.54 | 0.10 | -1.44 |
| 1p6e | PHE70 | -0.67 | -0.19 | -0.86 | 0.16 | -0.70 |
| 1p6e | ASP122 | -0.03 | -0.14 | -0.17 | -0.38 | -0.55 |
| 1p6e | THR133 | -0.92 | -1.34 | -2.26 | 0.56 | -1.69 |
| 1p6e | ASN134 | -0.59 | -2.39 | -2.98 | 1.95 | -1.03 |
| 1p6e | HIS142 | -0.70 | 0.79 | 0.09 | -0.59 | -0.50 |
| 1p6e | GLU146 | -0.11 | -0.06 | -0.17 | -1.39 | -1.55 |
