Binding information for 4o78_ligand_2_4.mol2(FDBF02608)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o78_ligand_2_4.mol2 | 4o78 | 1 | -6.25 | O(C)c1cccc(c1)N | 9 |
Structure and binding mode of 4o78_ligand_2_4.mol2(FDBF02608)
Important binding residues for 4o78_ligand_2_4.mol2(FDBF02608)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o78 | PRO82 | -1.13 | -2.49 | -3.62 | 2.18 | -1.44 |
| 4o78 | VAL87 | -0.85 | -0.18 | -1.03 | -0.09 | -1.12 |
| 4o78 | LEU92 | -1.04 | -0.01 | -1.05 | 0.08 | -0.97 |
| 4o78 | LEU94 | -0.81 | 0.20 | -0.61 | -0.18 | -0.79 |
| 4o78 | ILE146 | -1.45 | -0.27 | -1.72 | 0.04 | -1.68 |
