Binding information for 1j14_ligand.mol2(FDBF01714)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1j14_ligand.mol2 | 1j14 | 1 | -7.02 | c1(ccccc1)C(=[NH2+])N | 10 |
Structure and binding mode of 1j14_ligand.mol2(FDBF01714)
Important binding residues for 1j14_ligand.mol2(FDBF01714)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1j14 | ASP189 | -0.08 | -48.16 | -48.24 | 42.90 | -5.34 |
| 1j14 | SER190 | -0.86 | -8.72 | -9.58 | 5.67 | -3.91 |
| 1j14 | CYS191 | -1.47 | -1.12 | -2.59 | 0.74 | -1.86 |
| 1j14 | ASP194 | -0.22 | -19.07 | -19.29 | 18.86 | -0.43 |
| 1j14 | TRP215 | -1.57 | -1.65 | -3.22 | 1.61 | -1.62 |
| 1j14 | GLY216 | -1.26 | -0.37 | -1.63 | 1.07 | -0.56 |
| 1j14 | TYR217 | -0.31 | -25.52 | -25.83 | 25.31 | -0.52 |
| 1j14 | GLY219 | 0.41 | 21.02 | 21.43 | -22.33 | -0.90 |
| 1j14 | CYS220 | -0.86 | 0.31 | -0.55 | -0.03 | -0.58 |
| 1j14 | VAL227 | -0.27 | -1.42 | -1.69 | 1.36 | -0.32 |
| 1j14 | TYR228 | -0.28 | -16.36 | -16.64 | 15.97 | -0.67 |
