Binding information for 1fl3_ligand_2_9.mol2(FDBF04103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1fl3_ligand_2_9.mol2 | 1fl3 | 1 | -7.13 | CC(=O)Nc1ccccc1 | 10 |
Structure and binding mode of 1fl3_ligand_2_9.mol2(FDBF04103)
Important binding residues for 1fl3_ligand_2_9.mol2(FDBF04103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1fl3 | ILE35 | -0.59 | 0.64 | 0.05 | -0.67 | -0.62 |
| 1fl3 | VAL39 | -0.38 | 0.02 | -0.36 | -0.08 | -0.43 |
| 1fl3 | ALA98 | -0.35 | 0.17 | -0.18 | -0.20 | -0.38 |
| 1fl3 | GLY100 | -1.17 | -2.17 | -3.34 | 2.07 | -1.27 |
| 1fl3 | GLN101 | -0.65 | -0.22 | -0.87 | 0.50 | -0.36 |
| 1fl3 | PRO104 | -0.30 | -0.09 | -0.39 | 0.07 | -0.33 |
| 1fl3 | LEU99 | -1.01 | -0.39 | -1.4 | 0.35 | -1.05 |
| 1fl3 | PRO101 | -1.30 | 0.00 | -1.3 | -0.22 | -1.52 |
