Binding information for 3hky_ligand_1_3.mol2(FDBF01488)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hky_ligand_1_3.mol2 | 3hky | 1 | -6.08 | C=C(C)C | 4 |
Structure and binding mode of 3hky_ligand_1_3.mol2(FDBF01488)
Important binding residues for 3hky_ligand_1_3.mol2(FDBF01488)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hky | PRO197 | -0.71 | 0.09 | -0.62 | -0.01 | -0.64 |
| 3hky | ARG200 | -1.02 | -0.19 | -1.21 | 0.51 | -0.70 |
| 3hky | LEU384 | -0.79 | -0.02 | -0.81 | 0.08 | -0.73 |
| 3hky | MET414 | -0.79 | -0.21 | -1 | 0.40 | -0.60 |
| 3hky | TYR415 | -0.79 | 0.03 | -0.76 | 0.32 | -0.44 |
