Binding information for 4uwf_ligand_1_0.mol2(FDBF00982)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4uwf_ligand_1_0.mol2 | 4uwf | 0.369863 | -7.02 | c1c(cc(cc1F)F)N1c2[nH]ccc(=O)n2CCC1 | 19 |
Structure and binding mode of 4uwf_ligand_1_0.mol2(FDBF00982)
Important binding residues for 4uwf_ligand_1_0.mol2(FDBF00982)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4uwf | PHE612 | -0.71 | 0.21 | -0.5 | -0.28 | -0.77 |
| 4uwf | ILE634 | -1.23 | 0.49 | -0.74 | -0.57 | -1.31 |
| 4uwf | TYR670 | -0.58 | -1.52 | -2.1 | 1.24 | -0.86 |
| 4uwf | MET682 | -0.91 | 15.54 | 14.63 | -15.15 | -0.51 |
| 4uwf | PHE684 | -0.53 | 1.63 | 1.1 | -1.49 | -0.39 |
| 4uwf | PRO689 | -0.62 | 0.96 | 0.34 | -1.00 | -0.66 |
| 4uwf | LEU750 | -0.79 | 0.77 | -0.02 | -0.76 | -0.78 |
| 4uwf | ILE760 | -2.46 | 2.15 | -0.31 | -1.84 | -2.14 |
| 4uwf | ASP761 | -1.32 | -21.33 | -22.65 | 21.47 | -1.17 |
