Binding information for 4de0_ligand_1_2.mol2(FDBF00180)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4de0_ligand_1_2.mol2 | 4de0 | 1 | -6.77 | c1([nH]nnn1)c1ccccc1 | 11 |
Structure and binding mode of 4de0_ligand_1_2.mol2(FDBF00180)
Important binding residues for 4de0_ligand_1_2.mol2(FDBF00180)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4de0 | CYS69 | -0.16 | -2.54 | -2.7 | 2.29 | -0.40 |
| 4de0 | SER70 | -1.14 | -2.93 | -4.07 | 3.67 | -0.40 |
| 4de0 | LYS73 | -0.47 | -13.05 | -13.52 | 11.82 | -1.70 |
| 4de0 | TYR105 | -1.05 | 1.39 | 0.34 | -0.93 | -0.59 |
| 4de0 | THR216 | -0.30 | -20.72 | -21.02 | 20.51 | -0.51 |
| 4de0 | LYS234 | -0.38 | -33.64 | -34.02 | 31.67 | -2.35 |
| 4de0 | GLY236 | -1.11 | -2.79 | -3.9 | 1.92 | -1.97 |
