Binding information for 1qf1_ligand_2_36.mol2(FDBF07653)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qf1_ligand_2_36.mol2 | 1qf1 | 0.642857 | -5.89 | C(=O)NCC | 5 |
Structure and binding mode of 1qf1_ligand_2_36.mol2(FDBF07653)
Important binding residues for 1qf1_ligand_2_36.mol2(FDBF07653)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qf1 | ALA113 | -0.56 | -2.74 | -3.3 | 2.16 | -1.15 |
| 1qf1 | VAL139 | -0.32 | 0.13 | -0.19 | -0.11 | -0.31 |
| 1qf1 | GLU166 | -0.53 | 11.12 | 10.59 | -12.13 | -1.54 |
| 1qf1 | HIS231 | 0.11 | -3.92 | -3.81 | 2.62 | -1.19 |
