Binding information for 4fxy_ligand_1_2.mol2(FDBF05055)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fxy_ligand_1_2.mol2 | 4fxy | 0.411765 | -6.55 | c1(c(cccc1)F)N1N(C=O)CCC1 | 14 |
Structure and binding mode of 4fxy_ligand_1_2.mol2(FDBF05055)
Important binding residues for 4fxy_ligand_1_2.mol2(FDBF05055)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fxy | TYR76 | -1.72 | -0.30 | -2.02 | 0.31 | -1.71 |
| 4fxy | ILE77 | -0.82 | -0.16 | -0.98 | 0.09 | -0.90 |
| 4fxy | ARG80 | -0.87 | 2.40 | 1.53 | -2.45 | -0.92 |
| 4fxy | MET113 | -0.72 | 0.69 | -0.03 | -0.54 | -0.58 |
| 4fxy | MET149 | -0.27 | -0.47 | -0.74 | 0.33 | -0.41 |
