Binding information for 3heg_ligand_2_4.mol2(FDBF00872)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3heg_ligand_2_4.mol2 | 3heg | 1 | -7.62 | C(F)(F)(F)c1cc(NC(=O)N)ccc1Cl | 15 |
Structure and binding mode of 3heg_ligand_2_4.mol2(FDBF00872)
Important binding residues for 3heg_ligand_2_4.mol2(FDBF00872)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3heg | GLU71 | -0.06 | -18.33 | -18.39 | 16.88 | -1.50 |
| 3heg | LEU74 | -1.60 | 1.96 | 0.36 | -1.71 | -1.35 |
| 3heg | LEU75 | -1.06 | -0.27 | -1.33 | 0.46 | -0.87 |
| 3heg | VAL83 | -0.42 | -0.52 | -0.94 | 0.43 | -0.51 |
| 3heg | ILE84 | -0.81 | -0.30 | -1.11 | 0.10 | -1.01 |
| 3heg | ILE141 | -0.86 | -0.26 | -1.12 | 0.18 | -0.93 |
| 3heg | ILE166 | -0.56 | 0.12 | -0.44 | -0.00 | -0.45 |
| 3heg | LEU167 | -1.42 | -1.27 | -2.69 | 0.36 | -2.34 |
| 3heg | ASP168 | -2.18 | -1.76 | -3.94 | 1.90 | -2.04 |
