Binding information for 1uw6_ligand_frag_1.mol2(FDBF00209)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1uw6_ligand_frag_1.mol2 | 1uw6 | 1 | -6.26 | [NH+]1(CCCC1)C | 6 |
Structure and binding mode of 1uw6_ligand_frag_1.mol2(FDBF00209)
Important binding residues for 1uw6_ligand_frag_1.mol2(FDBF00209)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1uw6 | TYR89 | -0.88 | -18.72 | -19.6 | 19.04 | -0.57 |
| 1uw6 | TRP143 | -0.69 | -11.70 | -12.39 | 10.11 | -2.28 |
| 1uw6 | THR144 | -0.33 | 0.86 | 0.53 | -1.14 | -0.61 |
| 1uw6 | TYR185 | -1.01 | 0.75 | -0.26 | -0.54 | -0.80 |
| 1uw6 | CYS187 | -0.42 | 0.52 | 0.1 | -0.58 | -0.48 |
| 1uw6 | TYR192 | -1.06 | -0.01 | -1.07 | 0.04 | -1.03 |
| 1uw6 | TRP53 | -0.92 | 15.39 | 14.47 | -14.94 | -0.48 |
| 1uw6 | MET114 | -0.94 | -1.84 | -2.78 | 2.11 | -0.67 |
