Binding information for 4ju7_ligand_2_0.mol2(FDBF03169)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ju7_ligand_2_0.mol2 | 4ju7 | 0.857143 | -7.04 | C(C)(C)NC(=O)[C@H]1CC[C@@H](CC1)C | 13 |
Structure and binding mode of 4ju7_ligand_2_0.mol2(FDBF03169)
Important binding residues for 4ju7_ligand_2_0.mol2(FDBF03169)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ju7 | LEU419 | -1.19 | 0.00 | -1.19 | 0.22 | -0.98 |
| 4ju7 | ARG422 | -1.43 | 0.00 | -1.43 | 0.62 | -0.81 |
| 4ju7 | MET423 | -1.04 | -0.00 | -1.04 | 0.07 | -0.98 |
| 4ju7 | LEU474 | -0.44 | 0.03 | -0.41 | 0.05 | -0.35 |
| 4ju7 | HIS475 | -0.88 | -0.03 | -0.91 | 0.36 | -0.55 |
| 4ju7 | LEU497 | -0.96 | 0.11 | -0.85 | -0.13 | -0.99 |
| 4ju7 | TRP528 | -1.92 | 0.46 | -1.46 | 0.06 | -1.41 |
