Binding information for 3heg_ligand_3_16.mol2(FDBF00874)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3heg_ligand_3_16.mol2 | 3heg | 1 | -7.78 | N(C(=O)c1nccc(c1)Oc1ccccc1)C | 17 |
Structure and binding mode of 3heg_ligand_3_16.mol2(FDBF00874)
Important binding residues for 3heg_ligand_3_16.mol2(FDBF00874)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3heg | VAL30 | -1.25 | 5.04 | 3.79 | -4.19 | -0.41 |
| 3heg | VAL38 | -0.89 | 0.07 | -0.82 | 0.04 | -0.78 |
| 3heg | ALA51 | -1.05 | -0.23 | -1.28 | 0.23 | -1.05 |
| 3heg | LYS53 | -1.32 | -0.60 | -1.92 | 1.28 | -0.63 |
| 3heg | ILE84 | -1.13 | 0.11 | -1.02 | -0.16 | -1.18 |
| 3heg | HIS107 | -0.42 | -0.77 | -1.19 | 0.81 | -0.38 |
| 3heg | LEU108 | -1.06 | -0.14 | -1.2 | 0.37 | -0.83 |
| 3heg | MET109 | -1.88 | -1.63 | -3.51 | 2.10 | -1.40 |
| 3heg | LEU167 | -0.87 | 0.35 | -0.52 | -0.22 | -0.74 |
| 3heg | PHE169 | -1.67 | -0.46 | -2.13 | 0.76 | -1.37 |
