Binding information for 1p6d_ligand_3_395.mol2(FDBF00190)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6d_ligand_3_395.mol2 | 1p6d | 1 | -6.18 | C(OC(=O)CC)C | 7 |
Structure and binding mode of 1p6d_ligand_3_395.mol2(FDBF00190)
Important binding residues for 1p6d_ligand_3_395.mol2(FDBF00190)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6d | ASN55 | -0.19 | -0.16 | -0.35 | -0.12 | -0.46 |
| 1p6d | THR65 | -0.49 | -0.34 | -0.83 | 0.45 | -0.38 |
| 1p6d | PHE66 | -1.71 | 0.05 | -1.66 | 0.05 | -1.61 |
| 1p6d | HIS69 | -0.28 | -0.08 | -0.36 | -0.33 | -0.69 |
| 1p6d | PHE70 | -1.04 | -0.39 | -1.43 | 0.26 | -1.17 |
| 1p6d | TYR79 | -0.73 | 0.08 | -0.65 | 0.28 | -0.37 |
| 1p6d | ASP122 | -0.07 | -0.61 | -0.68 | -0.70 | -1.38 |
| 1p6d | THR133 | -1.13 | -1.75 | -2.88 | 0.98 | -1.90 |
| 1p6d | ASN134 | -0.61 | -2.50 | -3.11 | 2.18 | -0.94 |
| 1p6d | LEU135 | -0.52 | -0.08 | -0.6 | 0.13 | -0.48 |
| 1p6d | GLU146 | -0.15 | -0.42 | -0.57 | -2.20 | -2.77 |
