Binding information for 2jaj_ligand_3_25.mol2(FDBF06804)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jaj_ligand_3_25.mol2 | 2jaj | 0.857143 | -6.27 | CNC(=N)NCC | 7 |
Structure and binding mode of 2jaj_ligand_3_25.mol2(FDBF06804)
Important binding residues for 2jaj_ligand_3_25.mol2(FDBF06804)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jaj | PHE75 | -1.10 | -0.22 | -1.32 | 0.34 | -0.98 |
| 2jaj | ARG97 | -0.37 | -0.00 | -0.37 | -0.70 | -1.07 |
| 2jaj | GLY127 | -0.05 | -0.29 | -0.34 | -0.01 | -0.34 |
| 2jaj | GLY128 | -0.32 | -1.19 | -1.51 | 0.54 | -0.97 |
| 2jaj | HIS172 | -1.54 | -1.77 | -3.31 | 2.95 | -0.36 |
| 2jaj | GLY269 | -0.50 | 0.03 | -0.47 | 0.04 | -0.42 |
| 2jaj | LEU270 | -0.42 | -0.09 | -0.51 | 0.05 | -0.46 |
| 2jaj | CYS273 | -1.08 | -0.56 | -1.64 | 1.01 | -0.64 |
