Binding information for 4o78_ligand_2_5.mol2(FDBF02608)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o78_ligand_2_5.mol2 | 4o78 | 1 | -6.33 | O(C)c1cc(ccc1)N | 9 |
Structure and binding mode of 4o78_ligand_2_5.mol2(FDBF02608)
Important binding residues for 4o78_ligand_2_5.mol2(FDBF02608)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o78 | PRO82 | -1.28 | -2.50 | -3.78 | 2.28 | -1.50 |
| 4o78 | PHE83 | -0.78 | 0.06 | -0.72 | 0.14 | -0.58 |
| 4o78 | VAL87 | -1.16 | -0.23 | -1.39 | -0.08 | -1.47 |
| 4o78 | LEU92 | -0.59 | 0.03 | -0.56 | -0.07 | -0.63 |
| 4o78 | LEU94 | -0.45 | 0.32 | -0.13 | -0.26 | -0.40 |
| 4o78 | ILE146 | -1.52 | -0.30 | -1.82 | 0.02 | -1.79 |
