Binding information for 2yel_ligand_1_0.mol2(FDBF01234)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yel_ligand_1_0.mol2 | 2yel | 0.897727 | -8.58 | c1ccc(cc1)C1=NCc2[nH]nc([n+]2c2ccccc12)C | 21 |
Structure and binding mode of 2yel_ligand_1_0.mol2(FDBF01234)
Important binding residues for 2yel_ligand_1_0.mol2(FDBF01234)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yel | TRP81 | -1.41 | -0.29 | -1.7 | 0.62 | -1.07 |
| 2yel | PRO82 | -2.57 | -0.73 | -3.3 | 1.48 | -1.82 |
| 2yel | PHE83 | -0.92 | -0.28 | -1.2 | 0.32 | -0.89 |
| 2yel | VAL87 | -1.06 | 0.22 | -0.84 | -0.21 | -1.05 |
| 2yel | LEU92 | -1.47 | 0.16 | -1.31 | -0.15 | -1.46 |
| 2yel | LEU94 | -0.55 | 0.41 | -0.14 | -0.35 | -0.49 |
| 2yel | TYR97 | -0.59 | -1.03 | -1.62 | 1.26 | -0.35 |
| 2yel | CYS136 | -0.62 | 0.92 | 0.3 | -0.89 | -0.58 |
| 2yel | ASN140 | -0.62 | -3.14 | -3.76 | 1.97 | -1.78 |
| 2yel | ASP145 | -0.79 | -0.58 | -1.37 | 0.79 | -0.59 |
| 2yel | ILE146 | -3.30 | -0.83 | -4.13 | 0.44 | -3.69 |
| 2yel | MET149 | -0.65 | -0.07 | -0.72 | 0.28 | -0.44 |
