Binding information for 1p6e_ligand_1_4.mol2(FDBF00100)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6e_ligand_1_4.mol2 | 1p6e | 1 | -5.59 | CCOC=O | 5 |
Structure and binding mode of 1p6e_ligand_1_4.mol2(FDBF00100)
Important binding residues for 1p6e_ligand_1_4.mol2(FDBF00100)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6e | PHE66 | -1.29 | 0.01 | -1.28 | 0.08 | -1.20 |
| 1p6e | HIS69 | -0.28 | -0.06 | -0.34 | -0.17 | -0.51 |
| 1p6e | PHE70 | -0.78 | -0.20 | -0.98 | 0.16 | -0.82 |
| 1p6e | ASP122 | -0.06 | -0.49 | -0.55 | -0.56 | -1.11 |
| 1p6e | THR133 | -0.66 | -1.29 | -1.95 | 0.39 | -1.56 |
| 1p6e | ASN134 | -0.38 | -2.18 | -2.56 | 1.57 | -0.99 |
| 1p6e | HIS142 | -0.75 | 0.78 | 0.03 | -0.56 | -0.53 |
| 1p6e | GLU146 | -0.14 | -0.37 | -0.51 | -2.15 | -2.67 |
