Binding information for 4o78_ligand_3_14.mol2(FDBF02612)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o78_ligand_3_14.mol2 | 4o78 | 1 | -6.21 | O(C)c1cc(cc(OC)c1)N | 11 |
Structure and binding mode of 4o78_ligand_3_14.mol2(FDBF02612)
Important binding residues for 4o78_ligand_3_14.mol2(FDBF02612)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o78 | PRO82 | -1.32 | -2.54 | -3.86 | 2.35 | -1.51 |
| 4o78 | PHE83 | -0.79 | 0.06 | -0.73 | 0.14 | -0.59 |
| 4o78 | VAL87 | -1.21 | -0.20 | -1.41 | -0.09 | -1.49 |
| 4o78 | LEU92 | -1.06 | -0.01 | -1.07 | 0.08 | -0.98 |
| 4o78 | LEU94 | -0.84 | 0.37 | -0.47 | -0.33 | -0.80 |
| 4o78 | ILE146 | -1.77 | -0.48 | -2.25 | 0.18 | -2.07 |
