Binding information for 3a5y_ligand_1_0.mol2(FDBF00040)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3a5y_ligand_1_0.mol2 | 3a5y | 1 | -5.86 | [NH3+]CC | 3 |
Structure and binding mode of 3a5y_ligand_1_0.mol2(FDBF00040)
Important binding residues for 3a5y_ligand_1_0.mol2(FDBF00040)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3a5y | GLU78 | 0.85 | -48.74 | -47.89 | 41.71 | -6.19 |
| 3a5y | TYR79 | -0.03 | -17.37 | -17.4 | 17.06 | -0.33 |
| 3a5y | GLU116 | -0.42 | -29.56 | -29.98 | 28.57 | -1.42 |
| 3a5y | TRP117 | -0.07 | -2.25 | -2.32 | 1.97 | -0.34 |
| 3a5y | TYR118 | 0.60 | -23.36 | -22.76 | 18.55 | -4.21 |
| 3a5y | ALA223 | -0.03 | -17.69 | -17.72 | 17.40 | -0.32 |
| 3a5y | PHE249 | -1.20 | -1.64 | -2.84 | 0.75 | -2.09 |
| 3a5y | GLU251 | 1.95 | -53.32 | -51.37 | 42.52 | -8.85 |
| 3a5y | VAL297 | -0.76 | 0.24 | -0.52 | 0.02 | -0.49 |
| 3a5y | ALA298 | -0.50 | -0.21 | -0.71 | 0.02 | -0.68 |
