Binding information for 4jvq_ligand_2_22.mol2(FDBF03169)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jvq_ligand_2_22.mol2 | 4jvq | 0.857143 | -7.08 | [C@@H]1(CC[C@@H](CC1)C)C(=O)NC(C)C | 13 |
Structure and binding mode of 4jvq_ligand_2_22.mol2(FDBF03169)
Important binding residues for 4jvq_ligand_2_22.mol2(FDBF03169)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jvq | LEU419 | -1.32 | -0.00 | -1.32 | 0.26 | -1.07 |
| 4jvq | ARG422 | -1.29 | -0.09 | -1.38 | 0.49 | -0.89 |
| 4jvq | MET423 | -1.18 | 0.19 | -0.99 | -0.13 | -1.12 |
| 4jvq | HIS475 | -0.95 | 0.04 | -0.91 | 0.35 | -0.56 |
| 4jvq | LEU497 | -0.99 | 0.11 | -0.88 | -0.07 | -0.95 |
| 4jvq | TRP528 | -2.16 | 0.37 | -1.79 | 0.33 | -1.46 |
