Binding information for 4idv_ligand_frag_6.mol2(FDBF00238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4idv_ligand_frag_6.mol2 | 4idv | 0.727273 | -6.36 | C#CC(O)(C)C | 6 |
Structure and binding mode of 4idv_ligand_frag_6.mol2(FDBF00238)
Important binding residues for 4idv_ligand_frag_6.mol2(FDBF00238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4idv | LYS429 | -1.26 | 1.19 | -0.07 | -1.70 | -1.77 |
| 4idv | GLU440 | 0.19 | -7.50 | -7.31 | 5.93 | -1.39 |
| 4idv | VAL453 | -0.43 | -0.02 | -0.45 | 0.07 | -0.38 |
| 4idv | ILE467 | -0.67 | 0.09 | -0.58 | -0.10 | -0.68 |
| 4idv | MET469 | -0.57 | -0.04 | -0.61 | 0.18 | -0.43 |
| 4idv | CYS533 | -1.00 | -0.90 | -1.9 | 0.50 | -1.39 |
| 4idv | ASP534 | -1.39 | -0.96 | -2.35 | 0.32 | -2.03 |
| 4idv | PHE535 | -1.11 | -1.59 | -2.7 | 0.48 | -2.22 |
