Binding information for 4rg0_ligand_frag_7.mol2(FDBF06811)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rg0_ligand_frag_7.mol2 | 4rg0 | 0.555556 | -5.98 | C(C#N)(C)C | 5 |
Structure and binding mode of 4rg0_ligand_frag_7.mol2(FDBF06811)
Important binding residues for 4rg0_ligand_frag_7.mol2(FDBF06811)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rg0 | GLN412 | -0.73 | 0.33 | -0.4 | -0.17 | -0.57 |
| 4rg0 | PHE413 | -0.42 | -0.04 | -0.46 | 0.05 | -0.42 |
| 4rg0 | ASN526 | -0.66 | -0.57 | -1.23 | 0.68 | -0.55 |
| 4rg0 | LEU542 | -0.84 | -0.43 | -1.27 | 0.65 | -0.63 |
| 4rg0 | SER543 | -0.63 | -0.36 | -0.99 | 0.43 | -0.57 |
| 4rg0 | VAL546 | -0.42 | -0.77 | -1.19 | 0.87 | -0.33 |
| 4rg0 | TYR551 | -0.86 | -0.69 | -1.55 | 0.99 | -0.56 |
