Binding information for 2uy0_ligand_2_45.mol2(FDBF00033)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2uy0_ligand_2_45.mol2 | 2uy0 | 1 | -6.49 | NC(=O)CC(C)(C)C | 8 |
Structure and binding mode of 2uy0_ligand_2_45.mol2(FDBF00033)
Important binding residues for 2uy0_ligand_2_45.mol2(FDBF00033)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2uy0 | GLY27 | -0.40 | -2.07 | -2.47 | 1.71 | -0.77 |
| 2uy0 | ASP29 | -0.61 | -1.63 | -2.24 | 1.88 | -0.36 |
| 2uy0 | ILE47 | -0.69 | 0.17 | -0.52 | -0.10 | -0.62 |
| 2uy0 | GLY48 | -0.95 | -0.42 | -1.37 | 0.94 | -0.43 |
| 2uy0 | GLY49 | -0.47 | -1.32 | -1.79 | 0.97 | -0.82 |
| 2uy0 | ILE84 | -0.43 | 0.03 | -0.4 | -0.02 | -0.43 |
| 2uy0 | ILE150 | -0.40 | -1.08 | -1.48 | 0.83 | -0.65 |
