Binding information for 5er1_ligand_2_0.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5er1_ligand_2_0.mol2 | 5er1 | 1 | -5.96 | C(C(C)C)C[NH3+] | 6 |
Structure and binding mode of 5er1_ligand_2_0.mol2(FDBF00030)
Important binding residues for 5er1_ligand_2_0.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5er1 | TYR75 | -1.45 | 1.75 | 0.3 | -1.13 | -0.83 |
| 5er1 | PHE111 | -0.54 | -11.83 | -12.37 | 11.91 | -0.46 |
| 5er1 | LEU120 | -0.58 | 0.95 | 0.37 | -0.98 | -0.62 |
| 5er1 | ASP215 | -0.30 | -36.12 | -36.42 | 35.62 | -0.80 |
| 5er1 | THR218 | -0.71 | -2.67 | -3.38 | 1.27 | -2.11 |
