Binding information for 3fr2_ligand_1_0.mol2(FDBF00390)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fr2_ligand_1_0.mol2 | 3fr2 | 0.773585 | -8.10 | C[N@H+]1[C@H]2[C@@H]([C@H]3CCC[C@H](C(=O)O)[C@@H]13)CCCC2 | 17 |
Structure and binding mode of 3fr2_ligand_1_0.mol2(FDBF00390)
Important binding residues for 3fr2_ligand_1_0.mol2(FDBF00390)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fr2 | TYR19 | -0.84 | -14.53 | -15.37 | 14.79 | -0.58 |
| 3fr2 | MET20 | -0.80 | -0.33 | -1.13 | 0.45 | -0.68 |
| 3fr2 | ALA33 | -0.49 | 0.73 | 0.24 | -0.71 | -0.47 |
| 3fr2 | PRO38 | -0.50 | -0.79 | -1.29 | 0.74 | -0.55 |
| 3fr2 | MET40 | -0.46 | 15.32 | 14.86 | -15.17 | -0.31 |
| 3fr2 | PHE57 | -0.45 | -0.75 | -1.2 | 0.85 | -0.35 |
| 3fr2 | THR74 | -0.33 | -16.06 | -16.39 | 15.95 | -0.44 |
| 3fr2 | ALA75 | -0.24 | -1.26 | -1.5 | 1.19 | -0.31 |
| 3fr2 | ARG78 | -0.57 | -4.58 | -5.15 | 4.52 | -0.63 |
| 3fr2 | ILE104 | -0.87 | -0.72 | -1.59 | 0.62 | -0.97 |
| 3fr2 | VAL115 | -0.43 | -19.94 | -20.37 | 19.61 | -0.76 |
| 3fr2 | CYS117 | -0.58 | -0.81 | -1.39 | 1.06 | -0.32 |
| 3fr2 | ARG126 | 0.72 | -44.75 | -44.03 | 37.76 | -6.26 |
| 3fr2 | TYR128 | 0.98 | 5.67 | 6.65 | -7.04 | -0.39 |
