Binding information for 3juo_ligand_frag_1.mol2(FDBF00670)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3juo_ligand_frag_1.mol2 | 3juo | 1 | -6.31 | C1C[NH2+]CCC1 | 6 |
Structure and binding mode of 3juo_ligand_frag_1.mol2(FDBF00670)
Important binding residues for 3juo_ligand_frag_1.mol2(FDBF00670)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3juo | PHE81 | -1.62 | -1.48 | -3.1 | 1.43 | -1.67 |
| 3juo | TRP84 | -1.90 | -0.80 | -2.7 | 0.53 | -2.17 |
| 3juo | TRP86 | -0.91 | -14.60 | -15.51 | 14.75 | -0.77 |
| 3juo | PHE124 | -0.57 | -16.02 | -16.59 | 15.90 | -0.69 |
| 3juo | GLU140 | 0.82 | -74.32 | -73.5 | 71.09 | -2.42 |
