Binding information for 3fum_ligand_2_14.mol2(FDBF01101)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fum_ligand_2_14.mol2 | 3fum | 1 | -6.39 | C(C)[NH+]1CCCC1 | 7 |
Structure and binding mode of 3fum_ligand_2_14.mol2(FDBF01101)
Important binding residues for 3fum_ligand_2_14.mol2(FDBF01101)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fum | ALA137 | -0.35 | -0.03 | -0.38 | -0.29 | -0.67 |
| 3fum | TYR267 | -2.40 | -1.41 | -3.81 | 1.57 | -2.24 |
| 3fum | MET270 | -0.64 | -1.55 | -2.19 | 1.37 | -0.82 |
| 3fum | GLU318 | -0.15 | -37.41 | -37.56 | 37.10 | -0.46 |
| 3fum | TYR378 | -1.34 | -0.27 | -1.61 | 0.63 | -0.98 |
