Binding information for 1p6d_ligand_2_69.mol2(FDBF01477)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6d_ligand_2_69.mol2 | 1p6d | 1 | -5.78 | C(OC=O)CC | 6 |
Structure and binding mode of 1p6d_ligand_2_69.mol2(FDBF01477)
Important binding residues for 1p6d_ligand_2_69.mol2(FDBF01477)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6d | ASN55 | -0.41 | -0.25 | -0.66 | -1.23 | -1.89 |
| 1p6d | PHE66 | -1.10 | -0.00 | -1.1 | 0.10 | -1.00 |
| 1p6d | HIS69 | -0.71 | -0.17 | -0.88 | -1.54 | -2.41 |
| 1p6d | PHE70 | -0.94 | -0.34 | -1.28 | 0.06 | -1.23 |
| 1p6d | ASP122 | -0.23 | -0.93 | -1.16 | -3.44 | -4.60 |
| 1p6d | THR133 | -0.62 | -1.61 | -2.23 | 0.62 | -1.61 |
| 1p6d | ASN134 | -0.24 | -2.25 | -2.49 | 1.65 | -0.85 |
| 1p6d | GLU146 | -0.20 | -0.60 | -0.8 | -3.14 | -3.93 |
