Binding information for 1jev_ligand_3_281.mol2(FDBF01238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jev_ligand_3_281.mol2 | 1jev | 0.820513 | -7.48 | C(C[C@@H]1C[NH2+][C@@H]2[C@H]1CCCC2)NC=O | 14 |
Structure and binding mode of 1jev_ligand_3_281.mol2(FDBF01238)
Important binding residues for 1jev_ligand_3_281.mol2(FDBF01238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jev | GLU32 | -1.03 | -11.41 | -12.44 | 12.08 | -0.36 |
| 1jev | GLY33 | -0.71 | -0.33 | -1.04 | 0.37 | -0.66 |
| 1jev | VAL34 | -0.55 | -0.23 | -0.78 | 0.25 | -0.54 |
| 1jev | LEU401 | -1.07 | -0.63 | -1.7 | 1.02 | -0.69 |
| 1jev | ARG404 | -1.27 | -5.09 | -6.36 | 3.49 | -2.87 |
| 1jev | ALA414 | -0.41 | -0.06 | -0.47 | 0.06 | -0.40 |
| 1jev | TRP416 | -3.11 | -2.21 | -5.32 | 1.70 | -3.62 |
| 1jev | CYS417 | -0.54 | -1.51 | -2.05 | 0.58 | -1.47 |
