Binding information for 1qf1_ligand_3_116.mol2(FDBF00227)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qf1_ligand_3_116.mol2 | 1qf1 | 1 | -7.15 | C(=O)(N)CCc1ccccc1 | 11 |
Structure and binding mode of 1qf1_ligand_3_116.mol2(FDBF00227)
Important binding residues for 1qf1_ligand_3_116.mol2(FDBF00227)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qf1 | ASN112 | -0.71 | -2.95 | -3.66 | 2.41 | -1.25 |
| 1qf1 | ALA113 | -0.85 | -0.59 | -1.44 | 0.97 | -0.47 |
| 1qf1 | LEU133 | -0.67 | -0.04 | -0.71 | 0.34 | -0.38 |
| 1qf1 | VAL139 | -1.21 | -0.50 | -1.71 | 0.02 | -1.69 |
| 1qf1 | GLU166 | -0.25 | 4.01 | 3.76 | -4.31 | -0.54 |
| 1qf1 | LEU202 | -1.26 | -0.19 | -1.45 | 0.09 | -1.36 |
| 1qf1 | ARG203 | -0.29 | -12.37 | -12.66 | 7.72 | -4.93 |
