Binding information for 4qfn_ligand_frag_2.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qfn_ligand_frag_2.mol2 | 4qfn | 1 | -5.93 | CC(=O)O | 4 |
Structure and binding mode of 4qfn_ligand_frag_2.mol2(FDBF00004)
Important binding residues for 4qfn_ligand_frag_2.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qfn | THR49 | -0.55 | -4.35 | -4.9 | 2.77 | -2.14 |
| 4qfn | GLY50 | 0.05 | -7.78 | -7.73 | 5.37 | -2.36 |
| 4qfn | ARG383 | -0.49 | -54.29 | -54.78 | 44.33 | -10.45 |
| 4qfn | TYR385 | 1.26 | -12.56 | -11.3 | 9.38 | -1.92 |
| 4qfn | TRP414 | -0.59 | 15.23 | 14.64 | -14.96 | -0.32 |
| 4qfn | LEU431 | -0.19 | -19.08 | -19.27 | 18.73 | -0.53 |
| 4qfn | TRP433 | -0.43 | -0.40 | -0.83 | 0.49 | -0.34 |
