Binding information for 1i7z_ligand_frag_1.mol2(FDBF01693)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1i7z_ligand_frag_1.mol2 | 1i7z | 0.821429 | -7.16 | C1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)OC=O | 12 |
Structure and binding mode of 1i7z_ligand_frag_1.mol2(FDBF01693)
Important binding residues for 1i7z_ligand_frag_1.mol2(FDBF01693)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1i7z | TYR32 | -0.38 | 0.84 | 0.46 | -0.78 | -0.31 |
| 1i7z | HIS34 | -2.42 | -1.02 | -3.44 | 0.63 | -2.82 |
| 1i7z | TYR36 | -0.85 | -15.31 | -16.16 | 15.71 | -0.46 |
| 1i7z | LEU46 | -1.06 | 21.57 | 20.51 | -21.19 | -0.69 |
| 1i7z | TYR49 | -0.77 | 1.13 | 0.36 | -0.99 | -0.63 |
| 1i7z | LEU50 | -0.43 | 0.87 | 0.44 | -0.93 | -0.49 |
| 1i7z | GLU93 | -0.81 | -17.55 | -18.36 | 18.03 | -0.32 |
| 1i7z | TRP96 | -1.02 | 1.15 | 0.13 | -0.59 | -0.46 |
| 1i7z | TYR95 | -2.11 | -0.94 | -3.05 | 1.07 | -1.98 |
| 1i7z | PRO98 | -0.94 | -1.66 | -2.6 | 1.83 | -0.77 |
