Binding information for 4o91_ligand_1_1.mol2(FDBF00415)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o91_ligand_1_1.mol2 | 4o91 | 1 | -6.84 | Oc1c(C)cccc1 | 8 |
Structure and binding mode of 4o91_ligand_1_1.mol2(FDBF00415)
Important binding residues for 4o91_ligand_1_1.mol2(FDBF00415)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o91 | VAL50 | -0.69 | -0.08 | -0.77 | -0.00 | -0.77 |
| 4o91 | ALA61 | -0.51 | -0.08 | -0.59 | 0.15 | -0.44 |
| 4o91 | ILE62 | -0.60 | 0.22 | -0.38 | -0.07 | -0.45 |
| 4o91 | LYS63 | -1.20 | -0.60 | -1.8 | 0.37 | -1.43 |
| 4o91 | VAL90 | -0.50 | -0.13 | -0.63 | 0.01 | -0.62 |
| 4o91 | LEU102 | -0.66 | -0.01 | -0.67 | 0.04 | -0.62 |
| 4o91 | MET104 | -1.39 | -0.47 | -1.86 | 0.39 | -1.47 |
