Binding information for 3heg_ligand_1_0.mol2(FDBF00873)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3heg_ligand_1_0.mol2 | 3heg | 0.902439 | -7.13 | C(=O)(Nc1ccc(cc1)Cl)N | 11 |
Structure and binding mode of 3heg_ligand_1_0.mol2(FDBF00873)
Important binding residues for 3heg_ligand_1_0.mol2(FDBF00873)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3heg | GLU71 | -0.08 | -16.41 | -16.49 | 15.19 | -1.30 |
| 3heg | LEU74 | -1.41 | 1.32 | -0.09 | -1.23 | -1.32 |
| 3heg | LEU75 | -1.00 | -0.26 | -1.26 | 0.47 | -0.79 |
| 3heg | ILE84 | -0.81 | -0.43 | -1.24 | 0.23 | -1.00 |
| 3heg | ILE141 | -0.36 | -0.09 | -0.45 | 0.03 | -0.41 |
| 3heg | HIS148 | -1.07 | -0.11 | -1.18 | 0.56 | -0.62 |
| 3heg | ILE166 | -0.27 | -0.11 | -0.38 | 0.04 | -0.33 |
| 3heg | LEU167 | -1.05 | -1.91 | -2.96 | 0.55 | -2.42 |
| 3heg | ASP168 | -2.01 | -0.57 | -2.58 | 0.69 | -1.89 |
