Binding information for 3fui_ligand_1_3.mol2(FDBF00046)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fui_ligand_1_3.mol2 | 3fui | 1 | -6.80 | c1ccc(cc1)N | 7 |
Structure and binding mode of 3fui_ligand_1_3.mol2(FDBF00046)
Important binding residues for 3fui_ligand_1_3.mol2(FDBF00046)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fui | GLN136 | -1.29 | -0.82 | -2.11 | 0.69 | -1.42 |
| 3fui | ALA137 | -1.06 | -0.36 | -1.42 | 0.29 | -1.13 |
| 3fui | TRP311 | -0.69 | 0.05 | -0.64 | 0.34 | -0.31 |
| 3fui | PHE314 | -1.15 | 0.09 | -1.06 | 0.41 | -0.66 |
| 3fui | PRO374 | -0.19 | -2.20 | -2.39 | 1.03 | -1.36 |
| 3fui | TYR378 | -1.53 | -0.58 | -2.11 | 0.54 | -1.57 |
