Binding information for 1mrw_ligand_2_0.mol2(FDBF00403)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1mrw_ligand_2_0.mol2 | 1mrw | 1 | -6.87 | CNC(=O)c1cccc(c1C)O | 12 |
Structure and binding mode of 1mrw_ligand_2_0.mol2(FDBF00403)
Important binding residues for 1mrw_ligand_2_0.mol2(FDBF00403)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1mrw | ILE50 | -0.92 | -1.25 | -2.17 | 0.91 | -1.26 |
| 1mrw | GLY27 | -0.84 | -1.54 | -2.38 | 1.52 | -0.86 |
| 1mrw | ALA28 | -1.75 | -0.60 | -2.35 | 0.24 | -2.11 |
| 1mrw | ASP29 | -1.65 | -3.45 | -5.1 | 4.26 | -0.84 |
| 1mrw | ASP30 | -0.40 | -10.11 | -10.51 | 8.97 | -1.55 |
| 1mrw | ILE47 | -1.32 | -0.00 | -1.32 | -0.28 | -1.61 |
| 1mrw | GLY49 | -0.65 | -1.20 | -1.85 | 1.18 | -0.67 |
| 1mrw | ILE84 | -0.62 | -0.01 | -0.63 | -0.01 | -0.64 |
