Binding information for 4de1_ligand_1_2.mol2(FDBF00180)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4de1_ligand_1_2.mol2 | 4de1 | 1 | -6.72 | c1cc(ccc1)c1[nH]nnn1 | 11 |
Structure and binding mode of 4de1_ligand_1_2.mol2(FDBF00180)
Important binding residues for 4de1_ligand_1_2.mol2(FDBF00180)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4de1 | CYS69 | -0.16 | -2.66 | -2.82 | 2.42 | -0.40 |
| 4de1 | SER70 | -1.08 | -2.74 | -3.82 | 3.43 | -0.40 |
| 4de1 | LYS73 | -0.42 | -13.15 | -13.57 | 11.83 | -1.74 |
| 4de1 | TYR105 | -0.94 | 1.18 | 0.24 | -0.77 | -0.52 |
| 4de1 | THR216 | -0.28 | -20.41 | -20.69 | 20.23 | -0.46 |
| 4de1 | LYS234 | -0.36 | -33.30 | -33.66 | 31.37 | -2.29 |
| 4de1 | GLY236 | -1.07 | -2.88 | -3.95 | 1.97 | -1.97 |
