Binding information for 2ay4_ligand_frag_0.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ay4_ligand_frag_0.mol2 | 2ay4 | 1 | -5.90 | CC(=O)O | 4 |
Structure and binding mode of 2ay4_ligand_frag_0.mol2(FDBF00004)
Important binding residues for 2ay4_ligand_frag_0.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ay4 | ILE17 | -0.06 | -2.08 | -2.14 | 1.53 | -0.62 |
| 2ay4 | VAL37 | -0.54 | -4.77 | -5.31 | 2.43 | -2.88 |
| 2ay4 | GLY38 | -0.04 | -5.26 | -5.3 | 2.36 | -2.95 |
| 2ay4 | TRP140 | -0.37 | -29.32 | -29.69 | 26.66 | -3.03 |
| 2ay4 | ASN194 | -0.22 | -26.70 | -26.92 | 22.80 | -4.13 |
| 2ay4 | ARG386 | 0.21 | -36.24 | -36.03 | 22.54 | -13.49 |
