Binding information for 4i8x_ligand.mol2(FDBF02971)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4i8x_ligand.mol2 | 4i8x | 0.464 | -7.38 | c1(ccccc1)c1ncc(cc1)C(=O)O | 16 |
Structure and binding mode of 4i8x_ligand.mol2(FDBF02971)
Important binding residues for 4i8x_ligand.mol2(FDBF02971)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4i8x | VAL30 | -0.98 | -1.02 | -2 | 0.59 | -1.41 |
| 4i8x | SER136 | -0.76 | -0.76 | -1.52 | 0.55 | -0.96 |
| 4i8x | LEU164 | -0.63 | -21.43 | -22.06 | 21.21 | -0.85 |
| 4i8x | ARG168 | 1.29 | -37.78 | -36.49 | 26.30 | -10.18 |
| 4i8x | HIS192 | -0.41 | -18.38 | -18.79 | 18.31 | -0.48 |
| 4i8x | ALA237 | -0.58 | -1.99 | -2.57 | 1.69 | -0.89 |
| 4i8x | ILE251 | -1.21 | -1.66 | -2.87 | 1.47 | -1.41 |
