Binding information for 3juq_ligand_frag_1.mol2(FDBF00670)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3juq_ligand_frag_1.mol2 | 3juq | 1 | -6.31 | C1C[NH2+]CCC1 | 6 |
Structure and binding mode of 3juq_ligand_frag_1.mol2(FDBF00670)
Important binding residues for 3juq_ligand_frag_1.mol2(FDBF00670)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3juq | PHE81 | -1.57 | -1.50 | -3.07 | 1.54 | -1.53 |
| 3juq | TRP84 | -1.36 | -0.79 | -2.15 | 0.54 | -1.62 |
| 3juq | TRP86 | -0.88 | -14.67 | -15.55 | 14.74 | -0.81 |
| 3juq | PHE124 | -0.57 | -15.89 | -16.46 | 15.78 | -0.68 |
| 3juq | GLU140 | 0.54 | -73.56 | -73.02 | 70.58 | -2.45 |
