Binding information for 2ay2_ligand.mol2(FDBF00392)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ay2_ligand.mol2 | 2ay2 | 0.689655 | -7.50 | C1(CCCCC1)CCC(=O)O | 12 |
Structure and binding mode of 2ay2_ligand.mol2(FDBF00392)
Important binding residues for 2ay2_ligand.mol2(FDBF00392)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ay2 | TYR70 | -1.44 | 14.40 | 12.96 | -13.29 | -0.32 |
| 2ay2 | ILE17 | -1.46 | -1.79 | -3.25 | 1.28 | -1.97 |
| 2ay2 | LEU18 | -0.71 | -0.31 | -1.02 | 0.38 | -0.65 |
| 2ay2 | VAL37 | -1.05 | -4.54 | -5.59 | 2.31 | -3.28 |
| 2ay2 | GLY38 | -0.24 | -4.94 | -5.18 | 2.63 | -2.55 |
| 2ay2 | TRP140 | -0.12 | -28.45 | -28.57 | 26.61 | -1.96 |
| 2ay2 | ASN194 | -0.01 | -27.33 | -27.34 | 23.18 | -4.15 |
| 2ay2 | ARG386 | -0.77 | -30.78 | -31.55 | 21.81 | -9.74 |
