Binding information for 3d7z_ligand_1_2.mol2(FDBF01420)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d7z_ligand_1_2.mol2 | 3d7z | 1 | -7.43 | c1(ccc(cc1)C(=O)N)C | 10 |
Structure and binding mode of 3d7z_ligand_1_2.mol2(FDBF01420)
Important binding residues for 3d7z_ligand_1_2.mol2(FDBF01420)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d7z | VAL38 | -0.48 | 0.12 | -0.36 | -0.10 | -0.46 |
| 3d7z | ALA51 | -0.62 | -0.07 | -0.69 | 0.28 | -0.41 |
| 3d7z | LYS53 | -1.83 | 1.87 | 0.04 | -1.13 | -1.10 |
| 3d7z | GLU71 | -0.43 | -7.28 | -7.71 | 6.83 | -0.89 |
| 3d7z | LEU75 | -0.71 | 0.31 | -0.4 | -0.24 | -0.65 |
| 3d7z | ILE84 | -0.88 | -0.32 | -1.2 | 0.17 | -1.03 |
| 3d7z | LEU104 | -0.91 | -0.17 | -1.08 | 0.20 | -0.87 |
| 3d7z | VAL105 | -0.25 | 0.04 | -0.21 | -0.18 | -0.39 |
| 3d7z | THR106 | -1.22 | -0.77 | -1.99 | 1.41 | -0.58 |
| 3d7z | LEU167 | -0.99 | -1.83 | -2.82 | 0.66 | -2.16 |
