Binding information for 3fr4_ligand_1_2.mol2(FDBF00390)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fr4_ligand_1_2.mol2 | 3fr4 | 0.773585 | -8.02 | [N@@H+]1([C@@H]2CCCC[C@H]2[C@H]2[C@H]1[C@@H](CCC2)C(=O)O)C | 17 |
Structure and binding mode of 3fr4_ligand_1_2.mol2(FDBF00390)
Important binding residues for 3fr4_ligand_1_2.mol2(FDBF00390)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fr4 | TYR19 | -0.90 | -14.70 | -15.6 | 14.98 | -0.62 |
| 3fr4 | MET20 | -0.88 | -0.23 | -1.11 | 0.37 | -0.75 |
| 3fr4 | ALA33 | -0.51 | 0.83 | 0.32 | -0.83 | -0.51 |
| 3fr4 | PRO38 | -0.50 | -1.15 | -1.65 | 1.01 | -0.63 |
| 3fr4 | PHE57 | -0.39 | -0.79 | -1.18 | 0.87 | -0.31 |
| 3fr4 | THR74 | -0.34 | -15.78 | -16.12 | 15.72 | -0.40 |
| 3fr4 | ALA75 | -0.31 | -1.23 | -1.54 | 1.15 | -0.38 |
| 3fr4 | ARG78 | -0.56 | -4.63 | -5.19 | 4.53 | -0.66 |
| 3fr4 | ILE104 | -0.93 | -0.64 | -1.57 | 0.54 | -1.03 |
| 3fr4 | VAL115 | -0.43 | -19.66 | -20.09 | 19.30 | -0.79 |
| 3fr4 | ARG126 | 3.00 | -49.48 | -46.48 | 40.15 | -6.32 |
