Binding information for 1mrx_ligand_2_0.mol2(FDBF00403)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1mrx_ligand_2_0.mol2 | 1mrx | 1 | -6.76 | c1ccc(c(c1O)C)C(=O)NC | 12 |
Structure and binding mode of 1mrx_ligand_2_0.mol2(FDBF00403)
Important binding residues for 1mrx_ligand_2_0.mol2(FDBF00403)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1mrx | ILE50 | -0.93 | -0.54 | -1.47 | 0.22 | -1.25 |
| 1mrx | GLY27 | -0.77 | -1.93 | -2.7 | 1.73 | -0.96 |
| 1mrx | ALA28 | -1.85 | -0.64 | -2.49 | 0.27 | -2.22 |
| 1mrx | ASP29 | -1.65 | -3.67 | -5.32 | 4.89 | -0.43 |
| 1mrx | ASP30 | -0.04 | -10.36 | -10.4 | 9.31 | -1.08 |
| 1mrx | ILE47 | -1.29 | -0.08 | -1.37 | -0.23 | -1.60 |
| 1mrx | GLY49 | -0.59 | -1.21 | -1.8 | 1.00 | -0.81 |
| 1mrx | VAL84 | -0.33 | 0.01 | -0.32 | 0.00 | -0.32 |
