Binding information for 3fui_ligand_3_10.mol2(FDBF02607)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fui_ligand_3_10.mol2 | 3fui | 1 | -6.82 | COc1ccc(cc1)N | 9 |
Structure and binding mode of 3fui_ligand_3_10.mol2(FDBF02607)
Important binding residues for 3fui_ligand_3_10.mol2(FDBF02607)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fui | GLN136 | -2.16 | -1.03 | -3.19 | 1.02 | -2.16 |
| 3fui | ALA137 | -1.26 | -0.07 | -1.33 | 0.18 | -1.15 |
| 3fui | TYR267 | -0.99 | -0.49 | -1.48 | 0.91 | -0.57 |
| 3fui | TRP311 | -0.73 | 0.08 | -0.65 | 0.33 | -0.32 |
| 3fui | PHE314 | -1.24 | 0.04 | -1.2 | 0.46 | -0.74 |
| 3fui | PRO374 | -0.20 | -2.18 | -2.38 | 1.09 | -1.29 |
| 3fui | TYR378 | -1.89 | -0.76 | -2.65 | 0.79 | -1.86 |
