Binding information for 2gj5_ligand.mol2(FDBF07641)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2gj5_ligand.mol2 | 2gj5 | 0.73913 | -8.78 | O[C@H]1CCC(=C)[C@@H](C1)CC[C@@H]1CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C | 29 |
Structure and binding mode of 2gj5_ligand.mol2(FDBF07641)
Important binding residues for 2gj5_ligand.mol2(FDBF07641)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2gj5 | ALA37 | -0.22 | 0.17 | -0.05 | -0.67 | -0.71 |
| 2gj5 | PRO38 | -1.56 | 0.08 | -1.48 | 0.85 | -0.63 |
| 2gj5 | VAL41 | -0.98 | 0.02 | -0.96 | -0.12 | -1.07 |
| 2gj5 | VAL43 | -0.33 | 0.02 | -0.31 | -0.05 | -0.37 |
| 2gj5 | LEU58 | -1.17 | -0.03 | -1.2 | 0.02 | -1.17 |
| 2gj5 | ILE84 | -1.32 | 0.26 | -1.06 | 0.37 | -0.69 |
| 2gj5 | ALA86 | -0.38 | 0.06 | -0.32 | -0.11 | -0.44 |
| 2gj5 | VAL92 | -0.72 | -0.01 | -0.73 | -0.11 | -0.83 |
| 2gj5 | MET107 | -1.56 | -0.03 | -1.59 | 0.06 | -1.53 |
