Binding information for 4de2_ligand_1_4.mol2(FDBF00180)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4de2_ligand_1_4.mol2 | 4de2 | 1 | -6.74 | c1([nH]nnn1)c1ccccc1 | 11 |
Structure and binding mode of 4de2_ligand_1_4.mol2(FDBF00180)
Important binding residues for 4de2_ligand_1_4.mol2(FDBF00180)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4de2 | CYS69 | -0.15 | -2.62 | -2.77 | 2.37 | -0.40 |
| 4de2 | SER70 | -1.14 | -2.89 | -4.03 | 3.63 | -0.40 |
| 4de2 | LYS73 | -0.46 | -13.03 | -13.49 | 11.76 | -1.73 |
| 4de2 | TYR105 | -1.06 | 1.39 | 0.33 | -1.00 | -0.66 |
| 4de2 | THR216 | -0.29 | -20.51 | -20.8 | 20.32 | -0.48 |
| 4de2 | LYS234 | -0.37 | -33.49 | -33.86 | 31.56 | -2.29 |
| 4de2 | GLY236 | -1.09 | -2.73 | -3.82 | 1.91 | -1.91 |
