Binding information for 1p6d_ligand_3_440.mol2(FDBF00104)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6d_ligand_3_440.mol2 | 1p6d | 1 | -5.96 | CCCC(=O)OC | 7 |
Structure and binding mode of 1p6d_ligand_3_440.mol2(FDBF00104)
Important binding residues for 1p6d_ligand_3_440.mol2(FDBF00104)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6d | THR65 | -0.56 | -0.37 | -0.93 | 0.47 | -0.46 |
| 1p6d | PHE66 | -1.37 | 0.12 | -1.25 | -0.07 | -1.31 |
| 1p6d | PHE70 | -0.94 | -0.37 | -1.31 | 0.25 | -1.05 |
| 1p6d | TYR79 | -0.78 | 0.09 | -0.69 | 0.30 | -0.39 |
| 1p6d | ASP122 | -0.03 | -0.36 | -0.39 | -0.31 | -0.70 |
| 1p6d | THR133 | -1.19 | -1.69 | -2.88 | 0.95 | -1.93 |
| 1p6d | ASN134 | -0.79 | -2.46 | -3.25 | 2.22 | -1.03 |
| 1p6d | LEU135 | -0.71 | -0.07 | -0.78 | 0.10 | -0.67 |
| 1p6d | GLU146 | -0.10 | -0.42 | -0.52 | -1.59 | -2.11 |
