Binding information for 1nj5_ligand_frag_0.mol2(FDBF00690)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1nj5_ligand_frag_0.mol2 | 1nj5 | 1 | -6.15 | C1CC[NH2+]C1 | 5 |
Structure and binding mode of 1nj5_ligand_frag_0.mol2(FDBF00690)
Important binding residues for 1nj5_ligand_frag_0.mol2(FDBF00690)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1nj5 | THR117 | 0.40 | -3.09 | -2.69 | -0.08 | -2.78 |
| 1nj5 | GLU119 | 1.96 | -51.33 | -49.37 | 45.70 | -3.68 |
| 1nj5 | PHE166 | -0.71 | 0.97 | 0.26 | -0.93 | -0.67 |
| 1nj5 | GLU168 | -0.95 | -27.80 | -28.75 | 28.34 | -0.41 |
| 1nj5 | ALA169 | -0.29 | -2.14 | -2.43 | 2.00 | -0.43 |
| 1nj5 | HIS170 | -0.60 | -15.87 | -16.47 | 16.01 | -0.46 |
| 1nj5 | PHE212 | -0.90 | 0.10 | -0.8 | -0.47 | -1.26 |
| 1nj5 | THR235 | -0.30 | -2.81 | -3.11 | 2.57 | -0.55 |
| 1nj5 | CYS265 | -1.10 | 0.97 | -0.13 | -0.74 | -0.87 |
| 1nj5 | TYR266 | -0.89 | -0.24 | -1.13 | 0.74 | -0.39 |
| 1nj5 | GLY267 | -0.65 | 0.18 | -0.47 | -0.43 | -0.90 |
