Binding information for 3heg_ligand_2_0.mol2(FDBF00873)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3heg_ligand_2_0.mol2 | 3heg | 1 | -8.77 | C(=O)(Nc1ccc(cc1)Cl)Nc1ccccc1 | 17 |
Structure and binding mode of 3heg_ligand_2_0.mol2(FDBF00873)
Important binding residues for 3heg_ligand_2_0.mol2(FDBF00873)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3heg | GLU71 | -0.47 | -16.48 | -16.95 | 15.73 | -1.22 |
| 3heg | LEU74 | -1.43 | 1.40 | -0.03 | -1.27 | -1.30 |
| 3heg | LEU75 | -1.24 | -0.12 | -1.36 | 0.41 | -0.96 |
| 3heg | ILE84 | -1.57 | -0.57 | -2.14 | 0.29 | -1.86 |
| 3heg | ILE141 | -0.36 | -0.09 | -0.45 | 0.03 | -0.42 |
| 3heg | HIS148 | -1.09 | -0.10 | -1.19 | 0.57 | -0.61 |
| 3heg | ILE166 | -0.29 | -0.02 | -0.31 | -0.06 | -0.37 |
| 3heg | LEU167 | -1.66 | -1.87 | -3.53 | 0.39 | -3.14 |
| 3heg | ASP168 | -2.13 | -0.97 | -3.1 | 1.61 | -1.49 |
| 3heg | PHE169 | -1.08 | -0.20 | -1.28 | 0.66 | -0.61 |
