Binding information for 1qf0_ligand_3_100.mol2(FDBF00227)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qf0_ligand_3_100.mol2 | 1qf0 | 1 | -7.11 | C(Cc1ccccc1)C(=O)N | 11 |
Structure and binding mode of 1qf0_ligand_3_100.mol2(FDBF00227)
Important binding residues for 1qf0_ligand_3_100.mol2(FDBF00227)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qf0 | ASN112 | -0.85 | -2.56 | -3.41 | 2.20 | -1.21 |
| 1qf0 | ALA113 | -0.70 | -0.56 | -1.26 | 0.88 | -0.38 |
| 1qf0 | PHE130 | -0.62 | -0.49 | -1.11 | 0.78 | -0.32 |
| 1qf0 | LEU133 | -0.65 | -0.05 | -0.7 | 0.37 | -0.32 |
| 1qf0 | VAL139 | -1.28 | -0.53 | -1.81 | 0.08 | -1.73 |
| 1qf0 | GLU166 | -0.22 | 2.88 | 2.66 | -3.31 | -0.66 |
| 1qf0 | LEU202 | -1.32 | -0.29 | -1.61 | 0.17 | -1.44 |
| 1qf0 | ARG203 | 0.04 | -12.84 | -12.8 | 7.78 | -5.02 |
