Binding information for 2afx_ligand.mol2(FDBF00543)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2afx_ligand.mol2 | 2afx | 0.666667 | -6.89 | c1cncn1Cc1ccccc1 | 13 |
Structure and binding mode of 2afx_ligand.mol2(FDBF00543)
Important binding residues for 2afx_ligand.mol2(FDBF00543)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2afx | ASP159 | -0.59 | 6.99 | 6.4 | -10.27 | -3.87 |
| 2afx | GLU202 | -0.86 | 5.84 | 4.98 | -8.39 | -3.41 |
| 2afx | TRP207 | -1.08 | -0.12 | -1.2 | 0.22 | -0.98 |
| 2afx | LEU249 | -0.75 | 0.25 | -0.5 | -0.16 | -0.67 |
| 2afx | ILE303 | -0.46 | -0.09 | -0.55 | -0.15 | -0.70 |
| 2afx | TRP329 | -1.68 | -2.85 | -4.53 | 3.29 | -1.24 |
