Binding information for 4eh6_ligand.mol2(FDBF06004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eh6_ligand.mol2 | 4eh6 | 0.825 | -7.94 | c1ccccc1NC(=O)c1cccnc1 | 16 |
Structure and binding mode of 4eh6_ligand.mol2(FDBF06004)
Important binding residues for 4eh6_ligand.mol2(FDBF06004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eh6 | VAL38 | -1.18 | -0.03 | -1.21 | -0.06 | -1.27 |
| 4eh6 | ALA51 | -1.55 | -0.16 | -1.71 | 0.31 | -1.40 |
| 4eh6 | LYS53 | -1.57 | -3.76 | -5.33 | 4.08 | -1.25 |
| 4eh6 | LEU75 | -0.57 | 0.04 | -0.53 | 0.08 | -0.45 |
| 4eh6 | ILE84 | -1.06 | -0.20 | -1.26 | 0.49 | -0.77 |
| 4eh6 | LEU104 | -0.55 | -0.28 | -0.83 | 0.30 | -0.53 |
| 4eh6 | VAL105 | -0.37 | 0.15 | -0.22 | -0.18 | -0.40 |
| 4eh6 | THR106 | -1.57 | -1.82 | -3.39 | 2.45 | -0.94 |
| 4eh6 | LEU108 | -1.06 | -0.61 | -1.67 | 0.23 | -1.44 |
| 4eh6 | MET109 | -0.08 | -2.86 | -2.94 | 1.96 | -0.98 |
| 4eh6 | LEU167 | -0.66 | -0.13 | -0.79 | 0.12 | -0.67 |
