Binding information for 3heg_ligand_1_4.mol2(FDBF00870)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3heg_ligand_1_4.mol2 | 3heg | 1 | -6.44 | N(C(=O)c1ncccc1)C | 10 |
Structure and binding mode of 3heg_ligand_1_4.mol2(FDBF00870)
Important binding residues for 3heg_ligand_1_4.mol2(FDBF00870)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3heg | VAL30 | -1.24 | 4.84 | 3.6 | -4.00 | -0.41 |
| 3heg | VAL38 | -0.67 | 0.13 | -0.54 | -0.04 | -0.58 |
| 3heg | ALA51 | -0.92 | -0.18 | -1.1 | 0.17 | -0.93 |
| 3heg | HIS107 | -0.38 | -0.87 | -1.25 | 0.89 | -0.36 |
| 3heg | LEU108 | -1.03 | -0.19 | -1.22 | 0.36 | -0.85 |
| 3heg | MET109 | -1.83 | -1.65 | -3.48 | 2.06 | -1.42 |
| 3heg | PHE169 | -0.81 | 0.01 | -0.8 | 0.20 | -0.60 |
