Binding information for 4xv2_ligand_2_9.mol2(FDBF03804)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xv2_ligand_2_9.mol2 | 4xv2 | 1 | -8.36 | N(S(=O)(=O)c1c(cccc1F)F)c1c(cccc1)F | 19 |
Structure and binding mode of 4xv2_ligand_2_9.mol2(FDBF03804)
Important binding residues for 4xv2_ligand_2_9.mol2(FDBF03804)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xv2 | PHE468 | -0.88 | 0.47 | -0.41 | -0.73 | -1.14 |
| 4xv2 | VAL471 | -0.71 | 0.22 | -0.49 | -0.21 | -0.70 |
| 4xv2 | ALA481 | -0.48 | 0.01 | -0.47 | 0.11 | -0.37 |
| 4xv2 | LEU505 | -1.58 | -0.34 | -1.92 | 0.45 | -1.48 |
| 4xv2 | LEU514 | -2.38 | -1.80 | -4.18 | 2.18 | -2.00 |
| 4xv2 | PHE516 | -0.70 | 0.58 | -0.12 | -0.24 | -0.35 |
| 4xv2 | ILE527 | -0.46 | -0.07 | -0.53 | 0.04 | -0.49 |
| 4xv2 | THR529 | -1.56 | 0.15 | -1.41 | 0.25 | -1.17 |
| 4xv2 | PHE583 | -0.52 | -0.24 | -0.76 | 0.35 | -0.42 |
| 4xv2 | PHE595 | -1.35 | -1.36 | -2.71 | 0.55 | -2.16 |
