Binding information for 4bbf_ligand_2_12.mol2(FDBF06919)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bbf_ligand_2_12.mol2 | 4bbf | 0.727273 | -7.54 | c1nc(ncc1)Nc1ccccc1 | 13 |
Structure and binding mode of 4bbf_ligand_2_12.mol2(FDBF06919)
Important binding residues for 4bbf_ligand_2_12.mol2(FDBF06919)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bbf | LEU855 | -2.34 | -0.77 | -3.11 | 0.66 | -2.45 |
| 4bbf | VAL863 | -0.52 | 0.08 | -0.44 | -0.26 | -0.70 |
| 4bbf | ALA880 | -0.75 | -0.16 | -0.91 | 0.08 | -0.83 |
| 4bbf | MET929 | -0.52 | 0.57 | 0.05 | -0.49 | -0.43 |
| 4bbf | TYR931 | -2.11 | -1.16 | -3.27 | 2.10 | -1.17 |
| 4bbf | LEU932 | -0.40 | -4.90 | -5.3 | 2.13 | -3.17 |
| 4bbf | PRO933 | -0.68 | -0.25 | -0.93 | 0.53 | -0.40 |
| 4bbf | TYR934 | -0.41 | -0.19 | -0.6 | 0.07 | -0.54 |
| 4bbf | GLY935 | -0.58 | -0.72 | -1.3 | 0.44 | -0.86 |
| 4bbf | LEU983 | -1.54 | -0.25 | -1.79 | 0.13 | -1.66 |
