Binding information for 4fbe_ligand_2_8.mol2(FDBF03627)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fbe_ligand_2_8.mol2 | 4fbe | 0.615385 | -6.23 | c1c[n+](c[nH]1)CC | 7 |
Structure and binding mode of 4fbe_ligand_2_8.mol2(FDBF03627)
Important binding residues for 4fbe_ligand_2_8.mol2(FDBF03627)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fbe | ASP153 | -0.75 | 8.21 | 7.46 | -10.51 | -3.05 |
| 4fbe | GLU191 | -0.77 | 4.49 | 3.72 | -7.80 | -4.08 |
| 4fbe | TRP196 | -1.35 | -1.62 | -2.97 | 1.95 | -1.02 |
| 4fbe | LEU229 | -0.61 | 0.30 | -0.31 | -0.23 | -0.54 |
| 4fbe | ILE291 | -0.29 | 0.21 | -0.08 | -0.36 | -0.45 |
| 4fbe | PHE313 | -0.60 | 0.01 | -0.59 | 0.16 | -0.43 |
| 4fbe | TRP317 | -1.37 | -2.60 | -3.97 | 2.94 | -1.03 |
