Binding information for 4hgs_ligand_1_3.mol2(FDBF00357)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hgs_ligand_1_3.mol2 | 4hgs | 1 | -6.15 | O(C)c1cccnc1 | 8 |
Structure and binding mode of 4hgs_ligand_1_3.mol2(FDBF00357)
Important binding residues for 4hgs_ligand_1_3.mol2(FDBF00357)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hgs | LEU57 | -0.73 | -0.15 | -0.88 | -0.04 | -0.92 |
| 4hgs | ALA70 | -0.80 | -0.22 | -1.02 | 0.12 | -0.90 |
| 4hgs | PRO100 | -0.58 | 0.26 | -0.32 | -0.02 | -0.34 |
| 4hgs | LEU118 | -0.98 | -1.55 | -2.53 | 0.41 | -2.12 |
| 4hgs | LEU119 | -0.90 | -1.77 | -2.67 | 0.45 | -2.22 |
| 4hgs | LEU169 | -0.71 | 0.30 | -0.41 | -0.13 | -0.53 |
| 4hgs | ILE184 | -0.89 | 0.12 | -0.77 | -0.18 | -0.96 |
