Binding information for 4qfp_ligand_1_1.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qfp_ligand_1_1.mol2 | 4qfp | 1 | -6.14 | C(C)(C)C[NH3+] | 5 |
Structure and binding mode of 4qfp_ligand_1_1.mol2(FDBF00025)
Important binding residues for 4qfp_ligand_1_1.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qfp | GLY50 | -0.36 | 1.41 | 1.05 | -1.37 | -0.32 |
| 4qfp | ILE53 | -0.57 | 1.64 | 1.07 | -1.57 | -0.50 |
| 4qfp | PHE182 | -0.49 | -13.34 | -13.83 | 13.47 | -0.37 |
| 4qfp | TRP433 | -1.37 | -3.22 | -4.59 | 1.12 | -3.47 |
| 4qfp | ALA434 | -0.56 | -8.29 | -8.85 | 5.36 | -3.50 |
| 4qfp | ASP436 | 1.80 | -56.01 | -54.21 | 48.55 | -5.66 |
