Binding information for 1vyf_ligand.mol2(FDBF03871)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1vyf_ligand.mol2 | 1vyf | 0.622222 | -7.90 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
Structure and binding mode of 1vyf_ligand.mol2(FDBF03871)
Important binding residues for 1vyf_ligand.mol2(FDBF03871)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1vyf | PHE16 | -1.69 | 15.34 | 13.65 | -14.24 | -0.59 |
| 1vyf | MET20 | -0.81 | -0.94 | -1.75 | 0.78 | -0.97 |
| 1vyf | LEU23 | -0.64 | 10.63 | 9.99 | -10.32 | -0.34 |
| 1vyf | THR29 | -0.73 | 0.25 | -0.48 | 0.02 | -0.47 |
| 1vyf | ILE32 | -0.58 | 0.25 | -0.33 | -0.29 | -0.62 |
| 1vyf | VAL36 | -0.62 | 0.86 | 0.24 | -0.80 | -0.55 |
| 1vyf | PRO38 | -0.76 | -0.31 | -1.07 | 0.41 | -0.67 |
| 1vyf | THR53 | -0.42 | -16.86 | -17.28 | 16.94 | -0.35 |
| 1vyf | PHE57 | -1.01 | -0.74 | -1.75 | 0.92 | -0.83 |
| 1vyf | THR74 | -0.33 | -15.15 | -15.48 | 15.14 | -0.33 |
| 1vyf | ILE105 | -1.05 | -0.90 | -1.95 | 0.81 | -1.14 |
| 1vyf | ARG107 | -0.69 | -20.17 | -20.86 | 17.88 | -2.98 |
| 1vyf | THR116 | -0.72 | -3.42 | -4.14 | 3.20 | -0.94 |
| 1vyf | VAL118 | -0.92 | -0.47 | -1.39 | 0.40 | -0.98 |
| 1vyf | ARG127 | 0.22 | -40.93 | -40.71 | 36.07 | -4.64 |
| 1vyf | TYR129 | 1.15 | 4.83 | 5.98 | -7.19 | -1.20 |
