Binding information for 2yek_ligand_frag_1.mol2(FDBF01234)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yek_ligand_frag_1.mol2 | 2yek | 0.806818 | -7.24 | C1=NCc2[n+](c3c1cccc3)c([nH]n2)C | 15 |
Structure and binding mode of 2yek_ligand_frag_1.mol2(FDBF01234)
Important binding residues for 2yek_ligand_frag_1.mol2(FDBF01234)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yek | TRP97 | -0.68 | -0.24 | -0.92 | 0.44 | -0.49 |
| 2yek | PRO98 | -2.06 | -1.17 | -3.23 | 2.08 | -1.15 |
| 2yek | PHE99 | -0.92 | -0.18 | -1.1 | 0.24 | -0.85 |
| 2yek | VAL103 | -1.39 | 0.06 | -1.33 | -0.10 | -1.44 |
| 2yek | LEU108 | -1.52 | 0.12 | -1.4 | -0.14 | -1.54 |
| 2yek | LEU110 | -0.49 | 0.48 | -0.01 | -0.40 | -0.41 |
| 2yek | CYS152 | -0.73 | 0.71 | -0.02 | -0.75 | -0.77 |
| 2yek | TYR155 | -0.59 | -0.64 | -1.23 | 0.73 | -0.50 |
| 2yek | ASN156 | -0.77 | -2.54 | -3.31 | 1.46 | -1.84 |
| 2yek | ILE162 | -1.21 | -0.29 | -1.5 | 0.11 | -1.39 |
