Binding information for 4dv8_ligand_2_45.mol2(FDBF03278)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dv8_ligand_2_45.mol2 | 4dv8 | 0.645833 | -6.08 | C(c1ccc(cc1)F)[NH2+]C | 10 |
Structure and binding mode of 4dv8_ligand_2_45.mol2(FDBF03278)
Important binding residues for 4dv8_ligand_2_45.mol2(FDBF03278)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dv8 | GLN642 | -0.64 | -2.68 | -3.32 | 2.70 | -0.62 |
| 4dv8 | GLN646 | -0.95 | -12.46 | -13.41 | 12.98 | -0.44 |
| 4dv8 | GLU651 | -0.36 | -21.99 | -22.35 | 21.99 | -0.36 |
| 4dv8 | VAL653 | -0.94 | 1.17 | 0.23 | -0.97 | -0.75 |
| 4dv8 | LEU658 | -1.58 | 1.77 | 0.19 | -1.79 | -1.60 |
| 4dv8 | VAL660 | -0.43 | 0.64 | 0.21 | -0.62 | -0.41 |
| 4dv8 | GLU735 | -0.21 | -46.43 | -46.64 | 45.76 | -0.88 |
