Binding information for 2xmy_ligand_2_6.mol2(FDBF06919)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xmy_ligand_2_6.mol2 | 2xmy | 0.727273 | -7.52 | c1nc(ncc1)Nc1ccccc1 | 13 |
Structure and binding mode of 2xmy_ligand_2_6.mol2(FDBF06919)
Important binding residues for 2xmy_ligand_2_6.mol2(FDBF06919)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xmy | ILE10 | -2.17 | -0.09 | -2.26 | 0.15 | -2.10 |
| 2xmy | VAL18 | -0.41 | 0.08 | -0.33 | -0.28 | -0.60 |
| 2xmy | ALA31 | -0.89 | -0.26 | -1.15 | 0.17 | -0.98 |
| 2xmy | PHE80 | -0.51 | 0.16 | -0.35 | -0.19 | -0.54 |
| 2xmy | PHE82 | -1.86 | -1.32 | -3.18 | 0.67 | -2.52 |
| 2xmy | LEU83 | -0.88 | -4.37 | -5.25 | 2.17 | -3.08 |
| 2xmy | HIS84 | -0.96 | -0.35 | -1.31 | 0.65 | -0.66 |
| 2xmy | GLN85 | -1.09 | -0.36 | -1.45 | 0.31 | -1.14 |
| 2xmy | LEU134 | -0.61 | -0.25 | -0.86 | 0.00 | -0.85 |
