Binding information for 2bxu_ligand_3_0.mol2(FDBF00591)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bxu_ligand_3_0.mol2 | 2bxu | 0.661765 | -6.18 | C(F)(F)(c1ncccc1)C[NH3+] | 11 |
Structure and binding mode of 2bxu_ligand_3_0.mol2(FDBF00591)
Important binding residues for 2bxu_ligand_3_0.mol2(FDBF00591)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bxu | LEU99 | -0.99 | -0.15 | -1.14 | 0.02 | -1.12 |
| 2bxu | ASP100 | -0.03 | -26.76 | -26.79 | 26.46 | -0.33 |
| 2bxu | GLU146 | -0.01 | -27.33 | -27.34 | 27.01 | -0.32 |
| 2bxu | ILE174 | -1.50 | 1.15 | -0.35 | -1.13 | -1.48 |
| 2bxu | TRP215 | -1.44 | 2.01 | 0.57 | -1.34 | -0.77 |
| 2bxu | GLY216 | 0.33 | -9.24 | -8.91 | 5.72 | -3.19 |
| 2bxu | GLU217 | -0.83 | -45.49 | -46.32 | 44.75 | -1.57 |
