Binding information for 2ay4_ligand.mol2(FDBF00206)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ay4_ligand.mol2 | 2ay4 | 0.790698 | -7.85 | C(C(=O)O)Cc1ccc(cc1)C | 13 |
Structure and binding mode of 2ay4_ligand.mol2(FDBF00206)
Important binding residues for 2ay4_ligand.mol2(FDBF00206)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ay4 | TYR70 | -1.18 | 14.50 | 13.32 | -13.69 | -0.37 |
| 2ay4 | ILE17 | -0.78 | -2.02 | -2.8 | 1.34 | -1.46 |
| 2ay4 | LEU18 | -1.01 | -0.60 | -1.61 | 0.57 | -1.04 |
| 2ay4 | VAL37 | -0.98 | -4.56 | -5.54 | 2.14 | -3.40 |
| 2ay4 | GLY38 | -0.43 | -5.18 | -5.61 | 2.36 | -3.26 |
| 2ay4 | TRP140 | -1.10 | -29.48 | -30.58 | 26.98 | -3.60 |
| 2ay4 | ASN194 | -0.30 | -26.05 | -26.35 | 22.38 | -3.97 |
| 2ay4 | ARG386 | 0.08 | -34.90 | -34.82 | 21.46 | -13.35 |
