Binding information for 3heg_ligand.mol2(FDBF00874)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3heg_ligand.mol2 | 3heg | 0.7 | -10.52 | c1c(ccc(c1C(F)(F)F)Cl)NC(=O)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC | 33 |
Structure and binding mode of 3heg_ligand.mol2(FDBF00874)
Important binding residues for 3heg_ligand.mol2(FDBF00874)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3heg | VAL30 | -1.26 | 4.78 | 3.52 | -3.91 | -0.39 |
| 3heg | VAL38 | -0.90 | 0.09 | -0.81 | 0.03 | -0.79 |
| 3heg | ALA51 | -1.06 | -0.25 | -1.31 | 0.26 | -1.06 |
| 3heg | GLU71 | -0.45 | -20.30 | -20.75 | 18.97 | -1.79 |
| 3heg | LEU74 | -1.62 | 2.76 | 1.14 | -2.43 | -1.30 |
| 3heg | LEU75 | -1.32 | -0.89 | -2.21 | 1.19 | -1.02 |
| 3heg | VAL83 | -0.44 | -0.48 | -0.92 | 0.37 | -0.54 |
| 3heg | ILE84 | -1.88 | -0.27 | -2.15 | 0.01 | -2.14 |
| 3heg | HIS107 | -0.43 | -0.83 | -1.26 | 0.89 | -0.38 |
| 3heg | LEU108 | -1.06 | -0.08 | -1.14 | 0.32 | -0.82 |
| 3heg | MET109 | -1.87 | -1.60 | -3.47 | 2.08 | -1.39 |
| 3heg | ILE141 | -0.86 | -0.24 | -1.1 | 0.17 | -0.94 |
| 3heg | ILE166 | -0.59 | 0.11 | -0.48 | 0.01 | -0.48 |
| 3heg | LEU167 | -2.28 | -1.01 | -3.29 | 0.10 | -3.19 |
| 3heg | ASP168 | -2.33 | -3.07 | -5.4 | 3.72 | -1.68 |
| 3heg | PHE169 | -1.97 | -0.58 | -2.55 | 1.18 | -1.37 |
