Binding information for 3hyg_ligand_3_1.mol2(FDBF00197)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hyg_ligand_3_1.mol2 | 3hyg | 0.911765 | -6.95 | c1ccc(cc1CCC)O | 10 |
Structure and binding mode of 3hyg_ligand_3_1.mol2(FDBF00197)
Important binding residues for 3hyg_ligand_3_1.mol2(FDBF00197)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hyg | LEU379 | -0.94 | 0.06 | -0.88 | 0.16 | -0.72 |
| 3hyg | PHE406 | -0.66 | 0.35 | -0.31 | -0.37 | -0.68 |
| 3hyg | THR407 | -1.25 | -0.30 | -1.55 | 0.28 | -1.27 |
| 3hyg | HIS410 | -2.02 | 0.32 | -1.7 | 0.27 | -1.43 |
| 3hyg | SER440 | 0.45 | -5.45 | -5 | 3.15 | -1.84 |
| 3hyg | ILE442 | -0.70 | -0.42 | -1.12 | 0.44 | -0.68 |
| 3hyg | LEU443 | -1.01 | -0.29 | -1.3 | 0.26 | -1.04 |
