Binding information for 3iok_ligand_3_0.mol2(FDBF03418)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3iok_ligand_3_0.mol2 | 3iok | 0.707317 | -7.11 | c1(ncncc1)N[C@@H](C)c1ccc(F)cc1 | 16 |
Structure and binding mode of 3iok_ligand_3_0.mol2(FDBF03418)
Important binding residues for 3iok_ligand_3_0.mol2(FDBF03418)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3iok | LEU855 | -2.24 | 0.78 | -1.46 | -0.03 | -1.50 |
| 3iok | VAL863 | -1.19 | 0.33 | -0.86 | -0.38 | -1.23 |
| 3iok | GLY935 | -0.53 | -0.67 | -1.2 | 0.44 | -0.76 |
| 3iok | SER936 | -0.95 | 0.00 | -0.95 | 0.16 | -0.79 |
| 3iok | ILE982 | -0.52 | -0.08 | -0.6 | 0.16 | -0.43 |
| 3iok | LEU983 | -2.04 | -0.18 | -2.22 | 0.04 | -2.18 |
