Binding information for 2wkz_ligand_4_704.mol2(FDBF02377)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wkz_ligand_4_704.mol2 | 2wkz | 0.782609 | -6.63 | [NH2+](NC(=O)CC(C)(C)C)C | 10 |
Structure and binding mode of 2wkz_ligand_4_704.mol2(FDBF02377)
Important binding residues for 2wkz_ligand_4_704.mol2(FDBF02377)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wkz | LEU23 | -0.24 | -18.08 | -18.32 | 17.92 | -0.40 |
| 2wkz | ILE50 | -0.92 | 0.11 | -0.81 | -0.10 | -0.91 |
| 2wkz | ILE84 | -0.36 | 0.98 | 0.62 | -1.00 | -0.38 |
| 2wkz | GLY127 | -0.80 | -2.83 | -3.63 | 2.85 | -0.79 |
| 2wkz | ASP129 | -0.59 | -19.98 | -20.57 | 20.01 | -0.56 |
| 2wkz | VAL132 | -0.48 | -14.07 | -14.55 | 14.16 | -0.38 |
| 2wkz | ILE147 | -0.95 | 1.03 | 0.08 | -0.85 | -0.77 |
| 2wkz | GLY149 | -0.68 | 1.10 | 0.42 | -1.06 | -0.64 |
| 2wkz | ILE150 | -0.39 | 1.31 | 0.92 | -1.26 | -0.34 |
| 2wkz | ILE184 | -0.74 | 0.66 | -0.08 | -0.62 | -0.69 |
