Binding information for 1fq8_ligand_3_436.mol2(FDBF00332)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1fq8_ligand_3_436.mol2 | 1fq8 | 1 | -6.94 | C(=O)NCCC1CCCCC1 | 11 |
Structure and binding mode of 1fq8_ligand_3_436.mol2(FDBF00332)
Important binding residues for 1fq8_ligand_3_436.mol2(FDBF00332)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1fq8 | ILE30 | -0.63 | 0.50 | -0.13 | -0.18 | -0.32 |
| 1fq8 | TYR75 | -2.03 | -0.98 | -3.01 | 1.08 | -1.93 |
| 1fq8 | GLY76 | -0.66 | -2.02 | -2.68 | 1.35 | -1.33 |
| 1fq8 | THR111 | -0.38 | -0.29 | -0.67 | 0.26 | -0.40 |
| 1fq8 | PHE112 | -0.69 | -0.06 | -0.75 | 0.36 | -0.38 |
| 1fq8 | ILE120 | -1.03 | 0.07 | -0.96 | -0.18 | -1.14 |
| 1fq8 | THR218 | -0.93 | -0.45 | -1.38 | 0.82 | -0.55 |
