Binding information for 3fui_ligand_1_0.mol2(FDBF00855)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fui_ligand_1_0.mol2 | 3fui | 1 | -6.51 | C[C@@H]1[NH2+]CCC1 | 6 |
Structure and binding mode of 3fui_ligand_1_0.mol2(FDBF00855)
Important binding residues for 3fui_ligand_1_0.mol2(FDBF00855)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fui | GLN134 | -0.28 | 12.37 | 12.09 | -13.52 | -1.44 |
| 3fui | GLN136 | -1.60 | -9.84 | -11.44 | 9.22 | -2.21 |
| 3fui | ALA137 | -0.18 | -0.34 | -0.52 | 0.13 | -0.39 |
| 3fui | TYR267 | -1.92 | -1.11 | -3.03 | 0.51 | -2.52 |
| 3fui | MET270 | -0.90 | -2.07 | -2.97 | 1.30 | -1.68 |
| 3fui | GLU318 | -0.10 | -35.71 | -35.81 | 35.14 | -0.66 |
| 3fui | TYR378 | -0.98 | 0.05 | -0.93 | 0.15 | -0.78 |
