Binding information for 2yek_ligand_1_2.mol2(FDBF01236)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yek_ligand_1_2.mol2 | 2yek | 0.830409 | -7.61 | C[C@@H]1N=Cc2c([n+]3c1n[nH]c3C)cccc2 | 16 |
Structure and binding mode of 2yek_ligand_1_2.mol2(FDBF01236)
Important binding residues for 2yek_ligand_1_2.mol2(FDBF01236)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yek | TRP97 | -0.69 | -0.22 | -0.91 | 0.43 | -0.49 |
| 2yek | PRO98 | -2.07 | -1.15 | -3.22 | 2.06 | -1.16 |
| 2yek | PHE99 | -0.92 | -0.17 | -1.09 | 0.23 | -0.86 |
| 2yek | VAL103 | -1.43 | 0.03 | -1.4 | -0.05 | -1.45 |
| 2yek | LEU108 | -1.59 | 0.06 | -1.53 | -0.06 | -1.59 |
| 2yek | LEU110 | -0.75 | 0.35 | -0.4 | -0.26 | -0.66 |
| 2yek | CYS152 | -0.74 | 0.69 | -0.05 | -0.73 | -0.78 |
| 2yek | TYR155 | -0.82 | -0.65 | -1.47 | 0.88 | -0.59 |
| 2yek | ASN156 | -0.31 | -2.82 | -3.13 | 2.27 | -0.86 |
| 2yek | ILE162 | -1.26 | -0.29 | -1.55 | 0.10 | -1.45 |
