Binding information for 1jqe_ligand_4_125.mol2(FDBF00393)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jqe_ligand_4_125.mol2 | 1jqe | 1 | -6.44 | C(C)[NH+](CC)CC | 7 |
Structure and binding mode of 1jqe_ligand_4_125.mol2(FDBF00393)
Important binding residues for 1jqe_ligand_4_125.mol2(FDBF00393)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jqe | TYR146 | -1.91 | -0.56 | -2.47 | -0.12 | -2.58 |
| 1jqe | VAL173 | -0.48 | -16.05 | -16.53 | 16.14 | -0.39 |
| 1jqe | TRP179 | -1.02 | 15.86 | 14.84 | -15.83 | -1.00 |
| 1jqe | TYR198 | -0.50 | 0.86 | 0.36 | -0.71 | -0.35 |
| 1jqe | PHE243 | -0.91 | -2.00 | -2.91 | 2.24 | -0.67 |
