Binding information for 2uw0_ligand_frag_3.mol2(FDBF02238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2uw0_ligand_frag_3.mol2 | 2uw0 | 1 | -6.35 | c1ncnc2[nH+]c[nH]c12 | 9 |
Structure and binding mode of 2uw0_ligand_frag_3.mol2(FDBF02238)
Important binding residues for 2uw0_ligand_frag_3.mol2(FDBF02238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2uw0 | LEU49 | -0.73 | -0.06 | -0.79 | 0.05 | -0.73 |
| 2uw0 | VAL57 | -0.71 | -0.01 | -0.72 | -0.09 | -0.80 |
| 2uw0 | ALA70 | -0.84 | -0.34 | -1.18 | 0.27 | -0.90 |
| 2uw0 | THR104 | -0.68 | -0.71 | -1.39 | 0.46 | -0.93 |
| 2uw0 | MET120 | -1.03 | 0.32 | -0.71 | -0.10 | -0.82 |
| 2uw0 | GLU121 | 0.24 | -6.21 | -5.97 | 4.09 | -1.88 |
| 2uw0 | TYR122 | -1.30 | -1.37 | -2.67 | 0.79 | -1.88 |
| 2uw0 | ALA123 | -0.83 | -2.02 | -2.85 | 0.79 | -2.06 |
| 2uw0 | MET173 | -1.44 | 0.08 | -1.36 | 0.09 | -1.28 |
| 2uw0 | THR183 | -0.99 | 0.05 | -0.94 | -0.09 | -1.03 |
| 2uw0 | PHE327 | -0.55 | -0.72 | -1.27 | 0.84 | -0.43 |
