Binding information for 2ya8_ligand.mol2(FDBF00271)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ya8_ligand.mol2 | 2ya8 | 0.578947 | -7.92 | C(=O)(O)C1=C[C@H]([C@@H]([C@H](C1)[NH3+])NC(=O)C)OC(CC)CC | 21 |
Structure and binding mode of 2ya8_ligand.mol2(FDBF00271)
Important binding residues for 2ya8_ligand.mol2(FDBF00271)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ya8 | ARG332 | -0.38 | -12.57 | -12.95 | 8.32 | -4.63 |
| 2ya8 | ILE333 | -0.69 | -3.80 | -4.49 | 3.75 | -0.74 |
| 2ya8 | ASP349 | -0.07 | -12.01 | -12.08 | 11.69 | -0.39 |
| 2ya8 | ASP357 | -1.60 | -12.04 | -13.64 | 8.94 | -4.69 |
| 2ya8 | ASP402 | 2.45 | -42.83 | -40.38 | 33.95 | -6.43 |
| 2ya8 | ILE427 | -1.27 | -0.26 | -1.53 | 0.19 | -1.34 |
| 2ya8 | PHE550 | -0.89 | 2.80 | 1.91 | -2.45 | -0.55 |
| 2ya8 | LEU583 | -1.01 | 0.43 | -0.58 | -0.13 | -0.71 |
| 2ya8 | ARG648 | -0.94 | -15.14 | -16.08 | 11.00 | -5.08 |
| 2ya8 | VAL681 | -0.17 | -0.90 | -1.07 | 0.74 | -0.34 |
| 2ya8 | ARG706 | 1.01 | -28.28 | -27.27 | 18.65 | -8.63 |
