Binding information for 3fun_ligand_1_5.mol2(FDBF00855)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fun_ligand_1_5.mol2 | 3fun | 1 | -6.56 | [C@H]1([NH2+]CCC1)C | 6 |
Structure and binding mode of 3fun_ligand_1_5.mol2(FDBF00855)
Important binding residues for 3fun_ligand_1_5.mol2(FDBF00855)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fun | GLN134 | 0.28 | 9.68 | 9.96 | -11.87 | -1.91 |
| 3fun | GLN136 | -0.92 | -11.88 | -12.8 | 9.82 | -2.98 |
| 3fun | TYR267 | -2.31 | -1.07 | -3.38 | 0.72 | -2.65 |
| 3fun | MET270 | -0.88 | -1.92 | -2.8 | 1.33 | -1.46 |
| 3fun | GLU318 | -0.09 | -35.51 | -35.6 | 34.93 | -0.68 |
| 3fun | TYR378 | -0.99 | -0.08 | -1.07 | 0.34 | -0.74 |
