Binding information for 3hv6_ligand_3_0.mol2(FDBF04171)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hv6_ligand_3_0.mol2 | 3hv6 | 1 | -5.68 | C([NH+]1CCOCC1)CO | 9 |
Structure and binding mode of 3hv6_ligand_3_0.mol2(FDBF04171)
Important binding residues for 3hv6_ligand_3_0.mol2(FDBF04171)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hv6 | VAL38 | -0.60 | 0.95 | 0.35 | -0.83 | -0.48 |
| 3hv6 | ALA51 | -0.79 | 0.91 | 0.12 | -0.95 | -0.84 |
| 3hv6 | ILE84 | -0.35 | 1.29 | 0.94 | -1.32 | -0.38 |
| 3hv6 | LEU108 | -0.95 | 1.64 | 0.69 | -1.45 | -0.77 |
| 3hv6 | MET109 | -0.01 | -2.52 | -2.53 | 2.20 | -0.33 |
| 3hv6 | ALA157 | -0.45 | 1.08 | 0.63 | -1.26 | -0.63 |
| 3hv6 | LEU167 | -0.92 | 1.23 | 0.31 | -1.34 | -1.03 |
| 3hv6 | PHE169 | -0.78 | -0.54 | -1.32 | 0.59 | -0.73 |
