Binding information for 3hy9_ligand_1_4.mol2(FDBF02914)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hy9_ligand_1_4.mol2 | 3hy9 | 1 | -6.83 | c1(cccc(c1)O)C | 8 |
Structure and binding mode of 3hy9_ligand_1_4.mol2(FDBF02914)
Important binding residues for 3hy9_ligand_1_4.mol2(FDBF02914)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hy9 | LEU379 | -0.71 | 0.16 | -0.55 | 0.01 | -0.55 |
| 3hy9 | PHE406 | -0.43 | 0.27 | -0.16 | -0.33 | -0.48 |
| 3hy9 | THR407 | -0.68 | -0.40 | -1.08 | 0.18 | -0.90 |
| 3hy9 | HIS410 | -1.89 | 0.35 | -1.54 | 0.32 | -1.22 |
| 3hy9 | SER440 | 0.47 | -5.31 | -4.84 | 3.00 | -1.83 |
| 3hy9 | SER441 | -0.70 | 0.18 | -0.52 | 0.11 | -0.40 |
| 3hy9 | ILE442 | -0.53 | -0.49 | -1.02 | 0.37 | -0.65 |
| 3hy9 | LEU443 | -1.26 | -0.24 | -1.5 | 0.40 | -1.10 |
