Binding information for 4o0y_ligand_frag_4.mol2(FDBF00238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o0y_ligand_frag_4.mol2 | 4o0y | 0.727273 | -6.37 | C#CC(O)(C)C | 6 |
Structure and binding mode of 4o0y_ligand_frag_4.mol2(FDBF00238)
Important binding residues for 4o0y_ligand_frag_4.mol2(FDBF00238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o0y | LYS350 | -1.17 | 1.80 | 0.63 | -2.47 | -1.85 |
| 4o0y | GLU366 | 0.33 | -8.08 | -7.75 | 6.03 | -1.72 |
| 4o0y | VAL379 | -0.69 | 0.00 | -0.69 | 0.00 | -0.68 |
| 4o0y | MET381 | -0.90 | -0.11 | -1.01 | 0.39 | -0.63 |
| 4o0y | VAL393 | -0.56 | 0.04 | -0.52 | -0.07 | -0.59 |
| 4o0y | MET395 | -1.10 | -0.04 | -1.14 | 0.14 | -1.00 |
| 4o0y | SER457 | -0.96 | -0.07 | -1.03 | 0.04 | -0.98 |
| 4o0y | ASP458 | -1.09 | -0.73 | -1.82 | -0.21 | -2.04 |
| 4o0y | PHE459 | 0.15 | -2.30 | -2.15 | 0.55 | -1.61 |
