Binding information for 3fum_ligand_3_19.mol2(FDBF02832)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fum_ligand_3_19.mol2 | 3fum | 0.807692 | -6.16 | C(CO)[NH+]1CCCC1 | 8 |
Structure and binding mode of 3fum_ligand_3_19.mol2(FDBF02832)
Important binding residues for 3fum_ligand_3_19.mol2(FDBF02832)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fum | ALA137 | -0.52 | 0.03 | -0.49 | -0.30 | -0.80 |
| 3fum | TYR267 | -2.52 | -2.14 | -4.66 | 2.17 | -2.49 |
| 3fum | MET270 | -0.65 | -1.55 | -2.2 | 1.43 | -0.77 |
| 3fum | GLU318 | -0.15 | -36.29 | -36.44 | 36.08 | -0.36 |
| 3fum | TYR378 | -1.48 | -0.54 | -2.02 | 1.01 | -1.01 |
