Binding information for 3f2a_ligand_frag_3.mol2(FDBF01971)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3f2a_ligand_frag_3.mol2 | 3f2a | 1 | -5.94 | C=CC(=O)O | 5 |
Structure and binding mode of 3f2a_ligand_frag_3.mol2(FDBF01971)
Important binding residues for 3f2a_ligand_frag_3.mol2(FDBF01971)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3f2a | VAL52 | -0.34 | -0.99 | -1.33 | 0.83 | -0.50 |
| 3f2a | LYS67 | -0.09 | -49.45 | -49.54 | 43.58 | -5.96 |
| 3f2a | ILE104 | -0.55 | -22.06 | -22.61 | 21.83 | -0.78 |
| 3f2a | LEU120 | -0.77 | -1.39 | -2.16 | 1.28 | -0.87 |
| 3f2a | ILE185 | -1.32 | -5.37 | -6.69 | 3.54 | -3.15 |
| 3f2a | ASP186 | -0.76 | 25.71 | 24.95 | -26.47 | -1.52 |
