Binding information for 1p6e_ligand_2_36.mol2(FDBF00628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6e_ligand_2_36.mol2 | 1p6e | 1 | -5.90 | CC(C)OC=O | 6 |
Structure and binding mode of 1p6e_ligand_2_36.mol2(FDBF00628)
Important binding residues for 1p6e_ligand_2_36.mol2(FDBF00628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p6e | PHE66 | -1.60 | -0.03 | -1.63 | 0.17 | -1.47 |
| 1p6e | HIS69 | -0.30 | -0.07 | -0.37 | -0.20 | -0.56 |
| 1p6e | PHE70 | -0.80 | -0.23 | -1.03 | 0.18 | -0.85 |
| 1p6e | ASP122 | -0.07 | -0.58 | -0.65 | -0.61 | -1.26 |
| 1p6e | THR133 | -0.67 | -1.32 | -1.99 | 0.41 | -1.58 |
| 1p6e | ASN134 | -0.42 | -2.23 | -2.65 | 1.62 | -1.03 |
| 1p6e | HIS142 | -0.80 | 0.78 | -0.02 | -0.57 | -0.59 |
| 1p6e | GLU146 | -0.17 | -0.44 | -0.61 | -2.35 | -2.97 |
