Binding information for 1p0y_ligand_2_5.mol2(FDBF02279)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p0y_ligand_2_5.mol2 | 1p0y | 1 | -5.96 | C([NH2+]C)CC | 5 |
Structure and binding mode of 1p0y_ligand_2_5.mol2(FDBF02279)
Important binding residues for 1p0y_ligand_2_5.mol2(FDBF02279)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1p0y | SER221 | -0.42 | -3.09 | -3.51 | 3.10 | -0.42 |
| 1p0y | ARG222 | -0.32 | 19.02 | 18.7 | -19.11 | -0.41 |
| 1p0y | PHE224 | -1.59 | -1.23 | -2.82 | 0.13 | -2.69 |
| 1p0y | ASP239 | -0.87 | -34.27 | -35.14 | 33.53 | -1.61 |
| 1p0y | LEU240 | -0.16 | 0.02 | -0.14 | -0.19 | -0.33 |
| 1p0y | TYR287 | -1.50 | -2.72 | -4.22 | 2.42 | -1.79 |
| 1p0y | TYR300 | -0.53 | -14.89 | -15.42 | 14.94 | -0.47 |
