Binding information for 2ay3_ligand_2_5.mol2(FDBF00297)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ay3_ligand_2_5.mol2 | 2ay3 | 1 | -6.43 | O(C)c1ccccc1OC | 10 |
Structure and binding mode of 2ay3_ligand_2_5.mol2(FDBF00297)
Important binding residues for 2ay3_ligand_2_5.mol2(FDBF00297)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ay3 | ILE17 | -0.52 | -0.41 | -0.93 | 0.37 | -0.55 |
| 2ay3 | TRP140 | -0.96 | -0.34 | -1.3 | 0.61 | -0.70 |
| 2ay3 | ASN142 | -0.79 | -1.06 | -1.85 | 0.42 | -1.43 |
| 2ay3 | TYR70 | -1.24 | 0.13 | -1.11 | 0.30 | -0.82 |
| 2ay3 | PHE297 | -1.34 | 0.13 | -1.21 | 0.45 | -0.77 |
