Binding information for 1p0y_ligand_3_3.mol2(FDBF00072)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p0y_ligand_3_3.mol2 | 1p0y | 1 | -6.17 | C([NH2+]C)CCC | 6 |
Structure and binding mode of 1p0y_ligand_3_3.mol2(FDBF00072)
Important binding residues for 1p0y_ligand_3_3.mol2(FDBF00072)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p0y | SER221 | -0.44 | -3.04 | -3.48 | 3.07 | -0.41 |
| 1p0y | ARG222 | -0.31 | 18.94 | 18.63 | -19.02 | -0.40 |
| 1p0y | ALA223 | -0.58 | -2.01 | -2.59 | 2.27 | -0.32 |
| 1p0y | PHE224 | -1.71 | -1.19 | -2.9 | 0.11 | -2.79 |
| 1p0y | ASP239 | -0.88 | -34.10 | -34.98 | 33.36 | -1.62 |
| 1p0y | LEU240 | -0.16 | 0.02 | -0.14 | -0.19 | -0.33 |
| 1p0y | TYR254 | -0.24 | -14.53 | -14.77 | 14.43 | -0.34 |
| 1p0y | TYR287 | -2.12 | -2.77 | -4.89 | 2.79 | -2.10 |
| 1p0y | TYR300 | -0.73 | -14.79 | -15.52 | 15.12 | -0.41 |
