Binding information for 1fq7_ligand_3_733.mol2(FDBF00332)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1fq7_ligand_3_733.mol2 | 1fq7 | 1 | -6.86 | C(CNC=O)C1CCCCC1 | 11 |
Structure and binding mode of 1fq7_ligand_3_733.mol2(FDBF00332)
Important binding residues for 1fq7_ligand_3_733.mol2(FDBF00332)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1fq7 | GLY34 | -0.11 | 0.26 | 0.15 | -0.47 | -0.32 |
| 1fq7 | TYR75 | -1.84 | -0.99 | -2.83 | 0.78 | -2.05 |
| 1fq7 | GLY76 | -0.57 | -1.32 | -1.89 | 0.97 | -0.92 |
| 1fq7 | THR77 | -1.61 | -1.90 | -3.51 | 2.07 | -1.44 |
| 1fq7 | THR111 | -0.40 | -0.25 | -0.65 | 0.31 | -0.34 |
| 1fq7 | PHE112 | -0.73 | -0.09 | -0.82 | 0.38 | -0.44 |
| 1fq7 | PHE117 | -0.80 | -0.05 | -0.85 | 0.49 | -0.36 |
| 1fq7 | ILE120 | -0.75 | 0.06 | -0.69 | -0.18 | -0.87 |
