Binding information for 4q6e_ligand_3_6.mol2(FDBF02825)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4q6e_ligand_3_6.mol2 | 4q6e | 1 | -6.46 | C(Nc1ccccc1)C | 9 |
Structure and binding mode of 4q6e_ligand_3_6.mol2(FDBF02825)
Important binding residues for 4q6e_ligand_3_6.mol2(FDBF02825)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4q6e | HIS119 | -0.16 | 0.08 | -0.08 | -0.61 | -0.69 |
| 4q6e | VAL121 | -0.52 | -0.02 | -0.54 | -0.05 | -0.59 |
| 4q6e | PHE131 | -0.78 | -0.00 | -0.78 | 0.14 | -0.63 |
| 4q6e | LEU198 | -1.77 | -0.42 | -2.19 | 0.17 | -2.01 |
| 4q6e | THR199 | -0.45 | 0.04 | -0.41 | 0.07 | -0.34 |
| 4q6e | PRO202 | -0.39 | 0.00 | -0.39 | 0.01 | -0.38 |
