Binding information for 1xh9_ligand_1_0.mol2(FDBF01186)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xh9_ligand_1_0.mol2 | 1xh9 | 0.755556 | -6.79 | O=C(N)c1ccncc1 | 9 |
Structure and binding mode of 1xh9_ligand_1_0.mol2(FDBF01186)
Important binding residues for 1xh9_ligand_1_0.mol2(FDBF01186)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xh9 | LEU49 | -0.73 | -0.40 | -1.13 | 0.71 | -0.42 |
| 1xh9 | VAL57 | -1.15 | -0.34 | -1.49 | 0.22 | -1.26 |
| 1xh9 | ALA70 | -0.84 | 0.08 | -0.76 | -0.15 | -0.91 |
| 1xh9 | LYS72 | -0.15 | -2.64 | -2.79 | 2.41 | -0.38 |
| 1xh9 | MET120 | -0.93 | -0.93 | -1.86 | 1.11 | -0.75 |
| 1xh9 | TYR122 | -1.05 | -1.14 | -2.19 | 0.36 | -1.83 |
| 1xh9 | ALA123 | -0.63 | -1.87 | -2.5 | 0.73 | -1.77 |
| 1xh9 | MET173 | -1.56 | -0.12 | -1.68 | 0.17 | -1.51 |
| 1xh9 | THR183 | -0.46 | -3.96 | -4.42 | 3.40 | -1.01 |
| 1xh9 | PHE327 | -0.54 | -1.09 | -1.63 | 1.26 | -0.37 |
