Binding information for 3fh8_ligand_3_0.mol2(FDBF02832)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fh8_ligand_3_0.mol2 | 3fh8 | 0.807692 | -6.21 | OCC[NH+]1CCCC1 | 8 |
Structure and binding mode of 3fh8_ligand_3_0.mol2(FDBF02832)
Important binding residues for 3fh8_ligand_3_0.mol2(FDBF02832)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fh8 | GLN136 | -1.34 | -12.01 | -13.35 | 9.99 | -3.36 |
| 3fh8 | ALA137 | -0.48 | 0.41 | -0.07 | -0.43 | -0.51 |
| 3fh8 | TYR267 | -2.79 | -1.32 | -4.11 | 1.14 | -2.98 |
| 3fh8 | MET270 | -0.90 | -1.40 | -2.3 | 1.22 | -1.08 |
| 3fh8 | GLU318 | -0.10 | -34.35 | -34.45 | 34.11 | -0.34 |
| 3fh8 | TYR378 | -1.71 | -0.33 | -2.04 | 0.63 | -1.41 |
