Binding information for 4jjs_ligand_2_0.mol2(FDBF03169)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jjs_ligand_2_0.mol2 | 4jjs | 0.857143 | -7.03 | C(C)(C)NC(=O)[C@H]1CC[C@@H](CC1)C | 13 |
Structure and binding mode of 4jjs_ligand_2_0.mol2(FDBF03169)
Important binding residues for 4jjs_ligand_2_0.mol2(FDBF03169)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jjs | LEU419 | -1.38 | 0.00 | -1.38 | 0.22 | -1.15 |
| 4jjs | ARG422 | -1.33 | -0.01 | -1.34 | 0.62 | -0.72 |
| 4jjs | MET423 | -1.00 | 0.01 | -0.99 | 0.03 | -0.96 |
| 4jjs | LEU474 | -0.52 | 0.09 | -0.43 | 0.08 | -0.35 |
| 4jjs | HIS475 | -0.87 | -0.00 | -0.87 | 0.35 | -0.52 |
| 4jjs | LEU497 | -1.03 | 0.11 | -0.92 | -0.14 | -1.06 |
| 4jjs | TRP528 | -2.34 | 0.35 | -1.99 | 0.16 | -1.83 |
