Binding information for 4o78_ligand_3_13.mol2(FDBF02609)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o78_ligand_3_13.mol2 | 4o78 | 1 | -6.31 | O(C)c1cc(ccc1OC)N | 11 |
Structure and binding mode of 4o78_ligand_3_13.mol2(FDBF02609)
Important binding residues for 4o78_ligand_3_13.mol2(FDBF02609)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o78 | PRO82 | -1.30 | -2.64 | -3.94 | 2.41 | -1.53 |
| 4o78 | PHE83 | -0.80 | 0.02 | -0.78 | 0.18 | -0.60 |
| 4o78 | VAL87 | -1.36 | -0.13 | -1.49 | -0.14 | -1.63 |
| 4o78 | LEU92 | -0.64 | 0.08 | -0.56 | -0.08 | -0.65 |
| 4o78 | LEU94 | -0.79 | -0.17 | -0.96 | 0.29 | -0.67 |
| 4o78 | TYR97 | -0.85 | -0.17 | -1.02 | 0.71 | -0.32 |
| 4o78 | ILE146 | -1.82 | -0.72 | -2.54 | 0.26 | -2.28 |
