Binding information for 1p6d_ligand_2_55.mol2(FDBF00103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6d_ligand_2_55.mol2 | 1p6d | 1 | -5.93 | C(OC(=O)C)C | 6 |
Structure and binding mode of 1p6d_ligand_2_55.mol2(FDBF00103)
Important binding residues for 1p6d_ligand_2_55.mol2(FDBF00103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6d | THR65 | -0.38 | -0.41 | -0.79 | 0.47 | -0.32 |
| 1p6d | PHE66 | -1.26 | 0.10 | -1.16 | -0.08 | -1.24 |
| 1p6d | HIS69 | -0.13 | -0.05 | -0.18 | -0.14 | -0.32 |
| 1p6d | PHE70 | -0.92 | -0.42 | -1.34 | 0.27 | -1.07 |
| 1p6d | ASP122 | -0.04 | -0.62 | -0.66 | -0.26 | -0.92 |
| 1p6d | THR133 | -0.84 | -1.69 | -2.53 | 0.84 | -1.70 |
| 1p6d | ASN134 | -0.50 | -2.42 | -2.92 | 2.00 | -0.91 |
| 1p6d | GLU146 | -0.22 | -0.68 | -0.9 | -2.09 | -2.99 |
