Binding information for 2jaj_ligand_2_15.mol2(FDBF00385)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jaj_ligand_2_15.mol2 | 2jaj | 0.454545 | -5.94 | CNC(=N)NC | 6 |
Structure and binding mode of 2jaj_ligand_2_15.mol2(FDBF00385)
Important binding residues for 2jaj_ligand_2_15.mol2(FDBF00385)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jaj | PHE75 | -0.94 | -0.21 | -1.15 | 0.29 | -0.86 |
| 2jaj | ARG97 | -0.27 | -0.08 | -0.35 | -0.64 | -0.98 |
| 2jaj | GLY127 | -0.05 | -0.29 | -0.34 | 0.01 | -0.33 |
| 2jaj | GLY128 | -0.32 | -1.20 | -1.52 | 0.57 | -0.95 |
| 2jaj | HIS172 | -1.50 | -1.83 | -3.33 | 2.94 | -0.39 |
| 2jaj | GLY269 | -0.38 | -0.01 | -0.39 | -0.01 | -0.40 |
| 2jaj | LEU270 | -0.40 | -0.06 | -0.46 | 0.02 | -0.44 |
| 2jaj | CYS273 | -1.02 | -0.62 | -1.64 | 1.05 | -0.59 |
