Binding information for 1p6d_ligand_3_350.mol2(FDBF00192)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6d_ligand_3_350.mol2 | 1p6d | 0.727273 | -6.09 | C(OC(=O)CC)C | 7 |
Structure and binding mode of 1p6d_ligand_3_350.mol2(FDBF00192)
Important binding residues for 1p6d_ligand_3_350.mol2(FDBF00192)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6d | THR65 | -0.48 | -0.36 | -0.84 | 0.46 | -0.38 |
| 1p6d | PHE66 | -1.35 | 0.11 | -1.24 | -0.08 | -1.31 |
| 1p6d | HIS69 | -0.14 | -0.04 | -0.18 | -0.15 | -0.33 |
| 1p6d | PHE70 | -0.96 | -0.41 | -1.37 | 0.25 | -1.12 |
| 1p6d | TYR79 | -0.73 | 0.12 | -0.61 | 0.25 | -0.36 |
| 1p6d | ASP122 | -0.04 | -0.56 | -0.6 | -0.34 | -0.94 |
| 1p6d | THR133 | -1.14 | -1.76 | -2.9 | 1.00 | -1.91 |
| 1p6d | ASN134 | -0.75 | -2.47 | -3.22 | 2.22 | -1.00 |
| 1p6d | LEU135 | -0.53 | -0.08 | -0.61 | 0.12 | -0.49 |
| 1p6d | GLU146 | -0.22 | -0.63 | -0.85 | -2.18 | -3.03 |
