Binding information for 1njj_ligand.mol2(FDBF07554)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1njj_ligand.mol2 | 1njj | 0.592105 | -6.71 | [C@@H]1(O[C@@H]2[C@H](C[C@@H]([NH3+])[C@@H]([C@H]2O)O[C@@H]2[C@H](O)[C@@H]([NH2+]C)[C@](O)(C)CO2)[NH3+])[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H](O1)[C@@H](O)C | 35 |
Structure and binding mode of 1njj_ligand.mol2(FDBF07554)
Important binding residues for 1njj_ligand.mol2(FDBF07554)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1njj | ASP23 | -0.12 | -45.81 | -45.93 | 45.30 | -0.62 |
| 1njj | CYS26 | -0.18 | -41.79 | -41.97 | 41.39 | -0.58 |
| 1njj | ALA244 | -0.04 | -46.64 | -46.68 | 46.17 | -0.51 |
| 1njj | SER282 | -0.12 | -54.55 | -54.67 | 54.21 | -0.46 |
| 1njj | THR285 | -0.19 | -54.66 | -54.85 | 54.32 | -0.53 |
| 1njj | PRO340 | -0.42 | -9.51 | -9.93 | 8.69 | -1.23 |
| 1njj | GLU343 | -0.20 | -52.31 | -52.51 | 52.20 | -0.31 |
| 1njj | PRO344 | -0.24 | -46.65 | -46.89 | 46.14 | -0.75 |
| 1njj | TYR370 | -0.09 | -45.21 | -45.3 | 44.79 | -0.51 |
| 1njj | ASP385 | 0.94 | -155.07 | -154.13 | 152.09 | -2.04 |
