Binding information for 1p6d_ligand_2_65.mol2(FDBF00103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6d_ligand_2_65.mol2 | 1p6d | 1 | -6.02 | C(OC(=O)C)C | 6 |
Structure and binding mode of 1p6d_ligand_2_65.mol2(FDBF00103)
Important binding residues for 1p6d_ligand_2_65.mol2(FDBF00103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6d | ASN55 | -0.18 | -0.17 | -0.35 | -0.10 | -0.46 |
| 1p6d | THR65 | -0.40 | -0.40 | -0.8 | 0.47 | -0.33 |
| 1p6d | PHE66 | -1.63 | 0.03 | -1.6 | 0.06 | -1.54 |
| 1p6d | HIS69 | -0.28 | -0.08 | -0.36 | -0.32 | -0.68 |
| 1p6d | PHE70 | -1.00 | -0.44 | -1.44 | 0.31 | -1.13 |
| 1p6d | ASP122 | -0.07 | -0.75 | -0.82 | -0.55 | -1.36 |
| 1p6d | THR133 | -0.84 | -1.68 | -2.52 | 0.81 | -1.71 |
| 1p6d | ASN134 | -0.36 | -2.44 | -2.8 | 1.95 | -0.84 |
| 1p6d | GLU146 | -0.14 | -0.52 | -0.66 | -2.06 | -2.73 |
