Binding information for 4fqo_ligand_2_0.mol2(FDBF01715)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fqo_ligand_2_0.mol2 | 4fqo | 1 | -5.55 | COc1ccc(C(=N)N)cc1 | 11 |
Structure and binding mode of 4fqo_ligand_2_0.mol2(FDBF01715)
Important binding residues for 4fqo_ligand_2_0.mol2(FDBF01715)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fqo | PHE43 | -0.75 | -0.86 | -1.61 | 0.87 | -0.73 |
| 4fqo | LEU44 | -0.33 | -0.60 | -0.93 | 0.51 | -0.41 |
| 4fqo | PHE87 | -0.79 | -0.05 | -0.84 | 0.30 | -0.53 |
