Binding information for 2jaj_ligand_3_31.mol2(FDBF07624)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jaj_ligand_3_31.mol2 | 2jaj | 0.5 | -6.29 | C(NC(=N)NC)C | 7 |
Structure and binding mode of 2jaj_ligand_3_31.mol2(FDBF07624)
Important binding residues for 2jaj_ligand_3_31.mol2(FDBF07624)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jaj | PHE75 | -0.95 | -0.21 | -1.16 | 0.32 | -0.84 |
| 2jaj | ARG97 | -0.27 | -0.00 | -0.27 | -0.74 | -1.01 |
| 2jaj | GLY127 | -0.05 | -0.29 | -0.34 | -0.01 | -0.35 |
| 2jaj | GLY128 | -0.40 | -1.19 | -1.59 | 0.55 | -1.04 |
| 2jaj | HIS172 | -1.56 | -1.87 | -3.43 | 3.04 | -0.40 |
| 2jaj | LYS174 | -0.32 | -1.10 | -1.42 | 1.09 | -0.33 |
| 2jaj | GLY269 | -0.42 | -0.01 | -0.43 | -0.02 | -0.46 |
| 2jaj | LEU270 | -0.72 | -0.07 | -0.79 | 0.01 | -0.77 |
| 2jaj | CYS273 | -1.18 | -0.60 | -1.78 | 1.12 | -0.67 |
