Binding information for 4o78_ligand_4_19.mol2(FDBF02614)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o78_ligand_4_19.mol2 | 4o78 | 1 | -6.21 | O(C)c1cc(cc(OC)c1OC)N | 13 |
Structure and binding mode of 4o78_ligand_4_19.mol2(FDBF02614)
Important binding residues for 4o78_ligand_4_19.mol2(FDBF02614)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o78 | PRO82 | -1.33 | -2.71 | -4.04 | 2.50 | -1.55 |
| 4o78 | PHE83 | -0.81 | 0.01 | -0.8 | 0.17 | -0.63 |
| 4o78 | VAL87 | -1.40 | -0.10 | -1.5 | -0.14 | -1.64 |
| 4o78 | LEU92 | -1.09 | 0.03 | -1.06 | 0.06 | -1.00 |
| 4o78 | LEU94 | -1.19 | -0.12 | -1.31 | 0.23 | -1.09 |
| 4o78 | TYR97 | -0.88 | -0.21 | -1.09 | 0.74 | -0.35 |
| 4o78 | ILE146 | -2.07 | -0.90 | -2.97 | 0.41 | -2.56 |
