Binding information for 3mxe_ligand_4_480.mol2(FDBF01343)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3mxe_ligand_4_480.mol2 | 3mxe | 0.79798 | -6.46 | CCNC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1 | 17 |
Structure and binding mode of 3mxe_ligand_4_480.mol2(FDBF01343)
Important binding residues for 3mxe_ligand_4_480.mol2(FDBF01343)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3mxe | GLY27 | -1.22 | -0.40 | -1.62 | 1.14 | -0.48 |
| 3mxe | ALA28 | -0.17 | -1.53 | -1.7 | 0.63 | -1.07 |
| 3mxe | ILE47 | -0.61 | 0.05 | -0.56 | -0.19 | -0.76 |
| 3mxe | GLY49 | -0.76 | -0.77 | -1.53 | 0.87 | -0.66 |
| 3mxe | ILE50 | -0.37 | -0.46 | -0.83 | 0.45 | -0.38 |
| 3mxe | ILE84 | -0.36 | 0.04 | -0.32 | -0.06 | -0.37 |
| 3mxe | ARG8 | -0.77 | -2.91 | -3.68 | 2.60 | -1.07 |
| 3mxe | ILE50 | -1.00 | -0.28 | -1.28 | 0.10 | -1.18 |
| 3mxe | ILE84 | -0.46 | 0.07 | -0.39 | -0.14 | -0.53 |
