Binding information for 3fui_ligand_2_12.mol2(FDBF00049)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fui_ligand_2_12.mol2 | 3fui | 1 | -6.99 | c1ccc(cc1)NC | 8 |
Structure and binding mode of 3fui_ligand_2_12.mol2(FDBF00049)
Important binding residues for 3fui_ligand_2_12.mol2(FDBF00049)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fui | GLN136 | -1.31 | -0.80 | -2.11 | 0.57 | -1.53 |
| 3fui | ALA137 | -1.13 | -0.36 | -1.49 | 0.23 | -1.25 |
| 3fui | TRP311 | -1.04 | -0.03 | -1.07 | 0.60 | -0.47 |
| 3fui | PHE314 | -1.54 | 0.16 | -1.38 | 0.46 | -0.93 |
| 3fui | PRO374 | -0.51 | -2.19 | -2.7 | 1.10 | -1.60 |
| 3fui | ALA377 | -0.29 | 0.31 | 0.02 | -0.53 | -0.50 |
| 3fui | TYR378 | -1.65 | -0.64 | -2.29 | 0.50 | -1.79 |
