Binding information for 1i7z_ligand_1_1.mol2(FDBF00505)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1i7z_ligand_1_1.mol2 | 1i7z | 0.861111 | -8.63 | C1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)OC(=O)c1ccccc1 | 18 |
Structure and binding mode of 1i7z_ligand_1_1.mol2(FDBF00505)
Important binding residues for 1i7z_ligand_1_1.mol2(FDBF00505)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1i7z | HIS34 | -2.61 | -1.58 | -4.19 | 1.17 | -3.02 |
| 1i7z | TYR36 | -0.85 | -14.96 | -15.81 | 15.38 | -0.43 |
| 1i7z | LEU46 | -1.07 | 21.14 | 20.07 | -20.77 | -0.70 |
| 1i7z | TYR49 | -1.05 | 0.80 | -0.25 | -0.63 | -0.87 |
| 1i7z | LEU50 | -1.37 | 0.58 | -0.79 | -0.79 | -1.58 |
| 1i7z | GLU93 | -1.90 | -17.84 | -19.74 | 18.53 | -1.21 |
| 1i7z | TRP96 | -1.03 | 1.08 | 0.05 | -0.50 | -0.45 |
| 1i7z | TYR95 | -2.14 | -0.93 | -3.07 | 1.10 | -1.98 |
| 1i7z | PRO98 | -1.06 | -1.33 | -2.39 | 1.58 | -0.81 |
