Binding information for 5afx_ligand_2_45.mol2(FDBF03627)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5afx_ligand_2_45.mol2 | 5afx | 0.615385 | -5.90 | CC[n+]1cc[nH]c1 | 7 |
Structure and binding mode of 5afx_ligand_2_45.mol2(FDBF03627)
Important binding residues for 5afx_ligand_2_45.mol2(FDBF03627)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5afx | TYR99 | -0.40 | -0.29 | -0.69 | 0.31 | -0.38 |
| 5afx | LEU100 | -0.58 | -0.08 | -0.66 | 0.06 | -0.60 |
| 5afx | ASP103 | -0.96 | 1.45 | 0.49 | -1.68 | -1.19 |
| 5afx | THR168 | -0.57 | -0.14 | -0.71 | 0.19 | -0.52 |
| 5afx | LYS212 | -1.21 | -1.30 | -2.51 | 1.82 | -0.69 |
| 5afx | THR213 | -0.66 | -0.50 | -1.16 | 0.67 | -0.48 |
| 5afx | TYR216 | -0.91 | 1.08 | 0.17 | -0.50 | -0.32 |
