Binding information for 3frg_ligand_1_2.mol2(FDBF00570)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3frg_ligand_1_2.mol2 | 3frg | 1 | -6.99 | Nc1ccnc2ccccc12 | 11 |
Structure and binding mode of 3frg_ligand_1_2.mol2(FDBF00570)
Important binding residues for 3frg_ligand_1_2.mol2(FDBF00570)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3frg | LEU393 | -0.35 | 0.13 | -0.22 | -0.14 | -0.35 |
| 3frg | ILE410 | -1.13 | -0.13 | -1.26 | -0.09 | -1.35 |
| 3frg | PHE414 | -1.09 | 0.36 | -0.73 | -0.04 | -0.77 |
| 3frg | GLN443 | -0.67 | -2.98 | -3.65 | 1.26 | -2.39 |
| 3frg | PHE446 | -3.07 | 0.67 | -2.4 | 0.45 | -1.95 |
