Binding information for 1p6e_ligand_4_671.mol2(FDBF00190)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6e_ligand_4_671.mol2 | 1p6e | 1 | -6.42 | CC(C)OC(=O)CC | 8 |
Structure and binding mode of 1p6e_ligand_4_671.mol2(FDBF00190)
Important binding residues for 1p6e_ligand_4_671.mol2(FDBF00190)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6e | THR65 | -0.46 | -0.12 | -0.58 | 0.24 | -0.34 |
| 1p6e | PHE66 | -1.89 | 0.02 | -1.87 | 0.11 | -1.76 |
| 1p6e | HIS69 | -0.31 | -0.03 | -0.34 | -0.23 | -0.57 |
| 1p6e | PHE70 | -0.94 | -0.20 | -1.14 | 0.14 | -1.00 |
| 1p6e | ASP122 | -0.07 | -0.19 | -0.26 | -1.02 | -1.28 |
| 1p6e | THR133 | -1.04 | -1.42 | -2.46 | 0.76 | -1.70 |
| 1p6e | ASN134 | -0.88 | -2.54 | -3.42 | 2.22 | -1.20 |
| 1p6e | LEU135 | -0.59 | -0.05 | -0.64 | 0.08 | -0.55 |
| 1p6e | HIS142 | -0.86 | 0.82 | -0.04 | -0.68 | -0.71 |
| 1p6e | GLU146 | -0.18 | -0.02 | -0.2 | -2.85 | -3.04 |
