Binding information for 1tnj_ligand_1_1.mol2(FDBF00040)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tnj_ligand_1_1.mol2 | 1tnj | 1 | -5.76 | C([NH3+])C | 3 |
Structure and binding mode of 1tnj_ligand_1_1.mol2(FDBF00040)
Important binding residues for 1tnj_ligand_1_1.mol2(FDBF00040)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tnj | TYR172 | -0.15 | -13.77 | -13.92 | 13.18 | -0.74 |
| 1tnj | ASP189 | 2.15 | -54.05 | -51.9 | 44.98 | -6.92 |
| 1tnj | TRP215 | -0.49 | -2.30 | -2.79 | 2.18 | -0.60 |
| 1tnj | SER217 | -0.41 | -31.53 | -31.94 | 30.31 | -1.63 |
| 1tnj | GLY219 | 1.30 | 22.30 | 23.6 | -24.63 | -1.03 |
| 1tnj | TYR228 | -0.13 | -14.46 | -14.59 | 14.16 | -0.42 |
