Binding information for 4o4g_ligand_frag_1.mol2(FDBF02254)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o4g_ligand_frag_1.mol2 | 4o4g | 1 | -7.01 | c1ccc(cc1)C#N | 8 |
Structure and binding mode of 4o4g_ligand_frag_1.mol2(FDBF02254)
Important binding residues for 4o4g_ligand_frag_1.mol2(FDBF02254)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o4g | LEU100 | -0.93 | 0.33 | -0.6 | -0.42 | -1.03 |
| 4o4g | LYS103 | -1.15 | 1.62 | 0.47 | -1.41 | -0.93 |
| 4o4g | VAL106 | -0.80 | 0.17 | -0.63 | -0.33 | -0.97 |
| 4o4g | LEU234 | -0.82 | 1.34 | 0.52 | -0.87 | -0.35 |
| 4o4g | HIS235 | -0.84 | -0.69 | -1.53 | 0.47 | -1.06 |
| 4o4g | ASP237 | -0.20 | 0.10 | -0.1 | -0.21 | -0.31 |
| 4o4g | TYR318 | -1.36 | 0.88 | -0.48 | -0.25 | -0.74 |
