Binding information for 3ej1_ligand_1_1.mol2(FDBF01736)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ej1_ligand_1_1.mol2 | 3ej1 | 1 | -5.76 | [NH3+]C1CC1 | 4 |
Structure and binding mode of 3ej1_ligand_1_1.mol2(FDBF01736)
Important binding residues for 3ej1_ligand_1_1.mol2(FDBF01736)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ej1 | GLY11 | -0.19 | 0.11 | -0.08 | -0.28 | -0.36 |
| 3ej1 | LEU83 | 0.01 | -8.63 | -8.62 | 4.96 | -3.66 |
| 3ej1 | ASP86 | -0.39 | -23.16 | -23.55 | 22.72 | -0.83 |
| 3ej1 | ILE135 | -0.06 | -20.95 | -21.01 | 20.68 | -0.32 |
