Binding information for 2xyf_ligand_2_42.mol2(FDBF00038)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xyf_ligand_2_42.mol2 | 2xyf | 1 | -6.63 | N(C(=O)CC(C)(C)C)C | 9 |
Structure and binding mode of 2xyf_ligand_2_42.mol2(FDBF00038)
Important binding residues for 2xyf_ligand_2_42.mol2(FDBF00038)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xyf | ALA28 | -0.66 | -1.65 | -2.31 | 0.73 | -1.57 |
| 2xyf | ASP29 | -1.07 | 0.71 | -0.36 | -1.36 | -1.72 |
| 2xyf | GLY48 | -0.38 | -3.18 | -3.56 | 2.74 | -0.83 |
