Binding information for 1di8_ligand_2_0.mol2(FDBF01207)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1di8_ligand_2_0.mol2 | 1di8 | 0.715909 | -8.61 | n1c(c2c(nc1)cccc2)Nc1cccc(c1)O | 18 |
Structure and binding mode of 1di8_ligand_2_0.mol2(FDBF01207)
Important binding residues for 1di8_ligand_2_0.mol2(FDBF01207)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1di8 | ILE10 | -0.85 | -0.46 | -1.31 | 0.40 | -0.91 |
| 1di8 | VAL18 | -1.26 | -0.34 | -1.6 | 0.05 | -1.55 |
| 1di8 | ALA31 | -0.92 | -0.21 | -1.13 | 0.14 | -0.99 |
| 1di8 | LYS33 | -0.51 | -4.57 | -5.08 | 4.36 | -0.72 |
| 1di8 | VAL64 | -0.74 | -0.78 | -1.52 | 1.09 | -0.43 |
| 1di8 | PHE80 | -1.39 | -0.43 | -1.82 | 0.28 | -1.54 |
| 1di8 | PHE82 | -1.73 | -1.13 | -2.86 | 0.69 | -2.17 |
| 1di8 | LEU83 | 0.28 | -2.75 | -2.47 | 1.96 | -0.52 |
| 1di8 | LEU134 | -1.86 | -0.15 | -2.01 | -0.00 | -2.01 |
| 1di8 | ALA144 | -0.97 | -0.29 | -1.26 | 0.10 | -1.16 |
