Binding information for 1au0_ligand_3_553.mol2(FDBF04053)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1au0_ligand_3_553.mol2 | 1au0 | 0.96 | -6.05 | C(C)(C)CCNC(=O)O | 9 |
Structure and binding mode of 1au0_ligand_3_553.mol2(FDBF04053)
Important binding residues for 1au0_ligand_3_553.mol2(FDBF04053)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1au0 | GLY65 | -0.35 | -1.82 | -2.17 | 1.70 | -0.47 |
| 1au0 | HIS162 | -0.77 | 1.84 | 1.07 | -1.49 | -0.42 |
| 1au0 | ALA163 | -0.72 | -0.19 | -0.91 | 0.29 | -0.62 |
