Binding information for 3mxe_ligand_1_9.mol2(FDBF01339)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3mxe_ligand_1_9.mol2 | 3mxe | 0.826087 | -5.90 | N1(CCOC1=O)c1ccccc1 | 12 |
Structure and binding mode of 3mxe_ligand_1_9.mol2(FDBF01339)
Important binding residues for 3mxe_ligand_1_9.mol2(FDBF01339)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3mxe | ALA28 | 0.25 | -1.56 | -1.31 | 0.57 | -0.74 |
| 3mxe | ILE47 | -0.58 | -0.06 | -0.64 | -0.13 | -0.76 |
| 3mxe | ARG8 | -0.74 | -3.13 | -3.87 | 2.80 | -1.07 |
| 3mxe | ILE50 | -0.48 | 0.14 | -0.34 | -0.15 | -0.48 |
