Binding information for 2bxt_ligand_3_55.mol2(FDBF00591)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bxt_ligand_3_55.mol2 | 2bxt | 0.818182 | -6.02 | c1c(nccc1)CC[NH3+] | 9 |
Structure and binding mode of 2bxt_ligand_3_55.mol2(FDBF00591)
Important binding residues for 2bxt_ligand_3_55.mol2(FDBF00591)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bxt | LEU99 | -0.98 | 0.01 | -0.97 | -0.13 | -1.11 |
| 2bxt | GLU146 | -0.01 | -27.45 | -27.46 | 27.13 | -0.33 |
| 2bxt | ILE174 | -1.47 | 0.93 | -0.54 | -1.06 | -1.61 |
| 2bxt | GLY216 | -0.01 | -7.73 | -7.74 | 5.01 | -2.73 |
| 2bxt | GLU217 | -1.03 | -49.01 | -50.04 | 48.19 | -1.84 |
