Binding information for 4u0g_ligand_2_3.mol2(FDBF03022)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u0g_ligand_2_3.mol2 | 4u0g | 0.230769 | -5.88 | O=C(/C=C/C)NC | 7 |
Structure and binding mode of 4u0g_ligand_2_3.mol2(FDBF03022)
Important binding residues for 4u0g_ligand_2_3.mol2(FDBF03022)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u0g | LEU61 | -1.69 | -0.15 | -1.84 | 0.26 | -1.58 |
| 4u0g | TYR95 | -0.68 | -0.04 | -0.72 | 0.29 | -0.43 |
| 4u0g | ARG97 | -0.22 | -3.59 | -3.81 | 3.44 | -0.37 |
| 4u0g | LEU36 | -0.33 | 0.00 | -0.33 | -0.00 | -0.33 |
| 4u0g | ILE41 | -0.52 | -1.02 | -1.54 | 1.05 | -0.49 |
| 4u0g | TYR75 | -0.23 | -1.30 | -1.53 | 1.11 | -0.42 |
