Binding information for 2j9n_ligand.mol2(FDBF01714)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2j9n_ligand.mol2 | 2j9n | 1 | -7.11 | c1(ccccc1)C(=[NH2+])N | 10 |
Structure and binding mode of 2j9n_ligand.mol2(FDBF01714)
Important binding residues for 2j9n_ligand.mol2(FDBF01714)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2j9n | ASP186 | 0.67 | -49.40 | -48.73 | 42.37 | -6.36 |
| 2j9n | SER187 | -0.92 | -7.21 | -8.13 | 4.17 | -3.96 |
| 2j9n | CYS188 | -1.52 | -1.21 | -2.73 | 0.80 | -1.93 |
| 2j9n | ASP191 | -0.26 | -19.47 | -19.73 | 19.20 | -0.54 |
| 2j9n | SER192 | -0.48 | -0.84 | -1.32 | 0.70 | -0.62 |
| 2j9n | SER207 | -0.53 | -0.52 | -1.05 | 0.74 | -0.31 |
| 2j9n | TRP208 | -1.63 | -1.48 | -3.11 | 1.55 | -1.56 |
| 2j9n | GLY209 | -1.16 | 0.06 | -1.1 | 0.75 | -0.35 |
| 2j9n | GLY211 | 0.07 | -7.11 | -7.04 | 5.10 | -1.93 |
| 2j9n | VAL220 | -0.27 | -1.36 | -1.63 | 1.32 | -0.31 |
| 2j9n | TYR221 | -0.35 | -16.42 | -16.77 | 15.89 | -0.88 |
