Binding information for 3acx_ligand_3_37.mol2(FDBF00073)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3acx_ligand_3_37.mol2 | 3acx | 1 | -6.26 | C(C)(C)[NH2+]CCC | 7 |
Structure and binding mode of 3acx_ligand_3_37.mol2(FDBF00073)
Important binding residues for 3acx_ligand_3_37.mol2(FDBF00073)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3acx | PHE22 | -0.37 | 0.94 | 0.57 | -0.91 | -0.34 |
| 3acx | TYR41 | -1.62 | -0.93 | -2.55 | 1.41 | -1.14 |
| 3acx | ARG45 | -1.02 | 19.37 | 18.35 | -19.08 | -0.74 |
| 3acx | ALA134 | -0.69 | -0.48 | -1.17 | 0.55 | -0.63 |
| 3acx | VAL137 | -0.88 | 1.81 | 0.93 | -1.60 | -0.68 |
| 3acx | LEU164 | -0.44 | 0.49 | 0.05 | -0.46 | -0.41 |
