Binding information for 4bbf_ligand_2_0.mol2(FDBF04391)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bbf_ligand_2_0.mol2 | 4bbf | 0.911765 | -7.14 | c1(ccccc1)NC(=O)[C@H]1CCC[NH2+]1 | 14 |
Structure and binding mode of 4bbf_ligand_2_0.mol2(FDBF04391)
Important binding residues for 4bbf_ligand_2_0.mol2(FDBF04391)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bbf | LEU855 | -0.64 | 0.45 | -0.19 | -0.27 | -0.46 |
| 4bbf | GLY856 | -1.00 | -0.54 | -1.54 | 0.84 | -0.70 |
| 4bbf | GLY858 | -0.61 | 0.73 | 0.12 | -0.96 | -0.84 |
| 4bbf | SER862 | -0.65 | 0.03 | -0.62 | 0.14 | -0.48 |
| 4bbf | VAL863 | -1.69 | -0.15 | -1.84 | -0.25 | -2.08 |
| 4bbf | GLU898 | -0.06 | -34.06 | -34.12 | 33.81 | -0.31 |
| 4bbf | LEU983 | -0.70 | 0.37 | -0.33 | -0.47 | -0.80 |
| 4bbf | ASP994 | -1.34 | -40.26 | -41.6 | 37.98 | -3.62 |
