Binding information for 1fq6_ligand_3_421.mol2(FDBF00332)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1fq6_ligand_3_421.mol2 | 1fq6 | 1 | -6.87 | C(=O)NCCC1CCCCC1 | 11 |
Structure and binding mode of 1fq6_ligand_3_421.mol2(FDBF00332)
Important binding residues for 1fq6_ligand_3_421.mol2(FDBF00332)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1fq6 | ILE30 | -0.57 | 0.48 | -0.09 | -0.24 | -0.34 |
| 1fq6 | GLY34 | -0.13 | 0.26 | 0.13 | -0.53 | -0.40 |
| 1fq6 | TYR75 | -1.87 | -1.12 | -2.99 | 1.22 | -1.78 |
| 1fq6 | GLY76 | -0.60 | -2.06 | -2.66 | 1.36 | -1.31 |
| 1fq6 | THR111 | -0.37 | -0.24 | -0.61 | 0.23 | -0.38 |
| 1fq6 | PHE117 | -0.73 | -0.03 | -0.76 | 0.43 | -0.33 |
| 1fq6 | ILE120 | -0.30 | 0.06 | -0.24 | -0.17 | -0.41 |
| 1fq6 | THR218 | -0.93 | -0.80 | -1.73 | 1.09 | -0.65 |
