Binding information for 3ixj_ligand_4_2877.mol2(FDBF02378)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ixj_ligand_4_2877.mol2 | 3ixj | 1 | -6.27 | [C@@H](C)(NC=O)[C@@H](O)C | 8 |
Structure and binding mode of 3ixj_ligand_4_2877.mol2(FDBF02378)
Important binding residues for 3ixj_ligand_4_2877.mol2(FDBF02378)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ixj | GLY82 | -0.65 | -0.18 | -0.83 | -0.64 | -1.47 |
| 3ixj | SER83 | -0.34 | -0.05 | -0.39 | 0.02 | -0.37 |
| 3ixj | TYR119 | -1.33 | -0.88 | -2.21 | 1.08 | -1.13 |
| 3ixj | THR120 | -1.05 | -1.89 | -2.94 | 1.66 | -1.28 |
| 3ixj | GLN121 | -0.71 | -2.59 | -3.3 | 1.64 | -1.66 |
| 3ixj | ILE166 | -0.36 | 0.01 | -0.35 | -0.09 | -0.44 |
| 3ixj | GLY278 | -1.08 | -1.52 | -2.6 | 0.61 | -1.99 |
| 3ixj | THR279 | -1.12 | 0.41 | -0.71 | 0.22 | -0.49 |
