Binding information for 4uvv_ligand.mol2(FDBF03733)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4uvv_ligand.mol2 | 4uvv | 0.5 | -10.00 | c1c2c(C)cccc2c(=O)[nH]c1c1ccc(Cl)cc1 | 20 |
Structure and binding mode of 4uvv_ligand.mol2(FDBF03733)
Important binding residues for 4uvv_ligand.mol2(FDBF03733)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4uvv | PHE1030 | -0.33 | 0.09 | -0.24 | -0.14 | -0.37 |
| 4uvv | HIS1031 | -1.71 | -0.74 | -2.45 | 0.56 | -1.90 |
| 4uvv | GLY1032 | 0.06 | -5.48 | -5.42 | 2.72 | -2.70 |
| 4uvv | SER1033 | -1.02 | -0.36 | -1.38 | 0.04 | -1.34 |
| 4uvv | PRO1034 | -0.70 | -0.04 | -0.74 | 0.06 | -0.68 |
| 4uvv | PHE1035 | -0.51 | 0.10 | -0.41 | 0.01 | -0.40 |
| 4uvv | TYR1050 | -2.30 | -0.38 | -2.68 | 0.83 | -1.85 |
| 4uvv | ILE1059 | -0.21 | -0.05 | -0.26 | -0.18 | -0.44 |
| 4uvv | TYR1060 | -2.81 | -0.07 | -2.88 | 0.60 | -2.28 |
| 4uvv | PHE1061 | -1.24 | -0.30 | -1.54 | 0.92 | -0.62 |
| 4uvv | LYS1067 | -1.32 | 0.19 | -1.13 | -0.19 | -1.32 |
| 4uvv | SER1068 | -0.92 | -4.80 | -5.72 | 4.25 | -1.47 |
| 4uvv | TYR1071 | -4.13 | 0.08 | -4.05 | 1.47 | -2.57 |
| 4uvv | ILE1075 | -0.72 | 0.25 | -0.47 | -0.31 | -0.78 |
