Binding information for 4xv9_ligand_2_3.mol2(FDBF03804)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xv9_ligand_2_3.mol2 | 4xv9 | 0.897059 | -8.08 | c1(c(F)cc(cc1)F)NS(=O)(=O)c1ccccc1 | 18 |
Structure and binding mode of 4xv9_ligand_2_3.mol2(FDBF03804)
Important binding residues for 4xv9_ligand_2_3.mol2(FDBF03804)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xv9 | VAL471 | -0.55 | -0.20 | -0.75 | 0.09 | -0.65 |
| 4xv9 | ALA481 | -0.48 | -0.22 | -0.7 | 0.10 | -0.60 |
| 4xv9 | LYS483 | -1.84 | -0.71 | -2.55 | 2.04 | -0.51 |
| 4xv9 | LEU505 | -1.71 | 0.09 | -1.62 | 0.17 | -1.45 |
| 4xv9 | ILE513 | -0.39 | 0.43 | 0.04 | -0.47 | -0.43 |
| 4xv9 | LEU514 | -1.84 | -0.49 | -2.33 | 0.57 | -1.76 |
| 4xv9 | PHE516 | -0.33 | -0.41 | -0.74 | 0.39 | -0.34 |
| 4xv9 | ILE527 | -1.66 | -0.61 | -2.27 | 0.33 | -1.94 |
| 4xv9 | VAL528 | -0.24 | 0.11 | -0.13 | -0.21 | -0.34 |
| 4xv9 | THR529 | -1.41 | 0.09 | -1.32 | 0.18 | -1.13 |
| 4xv9 | ILE592 | -0.53 | -0.33 | -0.86 | 0.42 | -0.44 |
| 4xv9 | GLY593 | -1.19 | -0.22 | -1.41 | 0.55 | -0.86 |
| 4xv9 | ASP594 | -2.51 | -1.27 | -3.78 | 2.17 | -1.61 |
| 4xv9 | PHE595 | -1.33 | 0.44 | -0.89 | 0.17 | -0.72 |
