Binding information for 4fys_ligand_1_1.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fys_ligand_1_1.mol2 | 4fys | 1 | -6.43 | C(C)(C)C[NH3+] | 5 |
Structure and binding mode of 4fys_ligand_1_1.mol2(FDBF00025)
Important binding residues for 4fys_ligand_1_1.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fys | GLN213 | 0.03 | -10.68 | -10.65 | 7.41 | -3.25 |
| 4fys | ALA351 | -0.55 | 2.00 | 1.45 | -1.91 | -0.47 |
| 4fys | MET354 | -1.14 | -0.26 | -1.4 | -0.07 | -1.47 |
| 4fys | GLU355 | 1.15 | -52.95 | -51.8 | 45.93 | -5.87 |
| 4fys | GLU411 | 0.50 | -68.93 | -68.43 | 62.74 | -5.68 |
| 4fys | PHE472 | -0.63 | 1.01 | 0.38 | -0.89 | -0.50 |
| 4fys | PHE896 | -0.98 | 0.45 | -0.53 | -0.33 | -0.87 |
