Binding information for 1ayu_ligand_3_357.mol2(FDBF04053)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ayu_ligand_3_357.mol2 | 1ayu | 0.96 | -6.14 | C(C)(C)CCNC(=O)O | 9 |
Structure and binding mode of 1ayu_ligand_3_357.mol2(FDBF04053)
Important binding residues for 1ayu_ligand_3_357.mol2(FDBF04053)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ayu | CYS25 | -0.34 | 0.01 | -0.33 | -0.04 | -0.36 |
| 1ayu | TRP26 | -0.76 | -1.73 | -2.49 | 1.98 | -0.51 |
| 1ayu | GLY65 | -0.83 | -4.15 | -4.98 | 3.02 | -1.97 |
| 1ayu | TYR67 | -1.59 | -1.81 | -3.4 | 2.68 | -0.72 |
| 1ayu | ALA134 | -0.41 | -0.75 | -1.16 | 0.64 | -0.52 |
| 1ayu | LEU160 | -0.45 | 1.35 | 0.9 | -1.22 | -0.32 |
| 1ayu | ASN161 | -0.69 | 0.16 | -0.53 | -0.08 | -0.61 |
| 1ayu | HIS162 | -0.61 | 1.05 | 0.44 | -0.96 | -0.52 |
