Binding information for 2xye_ligand_3_196.mol2(FDBF00039)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xye_ligand_3_196.mol2 | 2xye | 1 | -6.72 | C(=O)(NC)[C@@H](NC=O)C(C)(C)C | 12 |
Structure and binding mode of 2xye_ligand_3_196.mol2(FDBF00039)
Important binding residues for 2xye_ligand_3_196.mol2(FDBF00039)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xye | ALA28 | -0.77 | -1.22 | -1.99 | 0.74 | -1.25 |
| 2xye | ASP29 | -1.23 | -0.31 | -1.54 | -0.15 | -1.70 |
| 2xye | GLY48 | -0.66 | -3.61 | -4.27 | 2.82 | -1.45 |
| 2xye | GLY49 | -0.62 | -1.62 | -2.24 | 1.19 | -1.05 |
