Binding information for 3hv6_ligand_1_0.mol2(FDBF04162)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hv6_ligand_1_0.mol2 | 3hv6 | 1 | -5.71 | C[NH+]1CCOCC1 | 7 |
Structure and binding mode of 3hv6_ligand_1_0.mol2(FDBF04162)
Important binding residues for 3hv6_ligand_1_0.mol2(FDBF04162)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hv6 | ALA51 | -0.64 | 1.10 | 0.46 | -1.04 | -0.58 |
| 3hv6 | ILE84 | -0.31 | 1.37 | 1.06 | -1.37 | -0.32 |
| 3hv6 | THR106 | -0.35 | -2.09 | -2.44 | 2.12 | -0.32 |
| 3hv6 | LEU108 | -0.92 | 1.77 | 0.85 | -1.55 | -0.70 |
| 3hv6 | MET109 | -0.03 | -2.53 | -2.56 | 2.21 | -0.35 |
| 3hv6 | ALA157 | -0.44 | 1.12 | 0.68 | -1.28 | -0.60 |
| 3hv6 | LEU167 | -0.73 | 1.16 | 0.43 | -1.25 | -0.81 |
| 3hv6 | PHE169 | -0.61 | 0.02 | -0.59 | 0.15 | -0.45 |
