Binding information for 3jup_ligand_frag_1.mol2(FDBF00670)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3jup_ligand_frag_1.mol2 | 3jup | 1 | -6.30 | C1C[NH2+]CCC1 | 6 |
Structure and binding mode of 3jup_ligand_frag_1.mol2(FDBF00670)
Important binding residues for 3jup_ligand_frag_1.mol2(FDBF00670)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3jup | PHE81 | -1.25 | -1.53 | -2.78 | 1.49 | -1.29 |
| 3jup | TRP84 | -1.80 | 17.32 | 15.52 | -17.24 | -1.72 |
| 3jup | TRP86 | -0.84 | -14.75 | -15.59 | 14.81 | -0.78 |
| 3jup | PHE124 | -0.62 | -16.43 | -17.05 | 16.26 | -0.79 |
| 3jup | GLU140 | 2.01 | -75.85 | -73.84 | 72.14 | -1.70 |
