Binding information for 2uyn_ligand_frag_1.mol2(FDBF00723)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2uyn_ligand_frag_1.mol2 | 2uyn | 1 | -5.78 | C(O)C(=O)O | 5 |
Structure and binding mode of 2uyn_ligand_frag_1.mol2(FDBF00723)
Important binding residues for 2uyn_ligand_frag_1.mol2(FDBF00723)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2uyn | LYS73 | -0.02 | -35.81 | -35.83 | 35.45 | -0.38 |
| 2uyn | THR104 | -0.03 | -0.70 | -0.73 | 0.38 | -0.35 |
| 2uyn | ARG105 | 0.71 | -58.18 | -57.47 | 42.47 | -15.00 |
| 2uyn | SER106 | -0.92 | -2.55 | -3.47 | -0.21 | -3.68 |
| 2uyn | CYS107 | -0.19 | -3.52 | -3.71 | 2.45 | -1.27 |
| 2uyn | ILE14 | -0.42 | -1.11 | -1.53 | 0.91 | -0.62 |
| 2uyn | TYR17 | -0.98 | -0.64 | -1.62 | 1.27 | -0.34 |
| 2uyn | SER30 | -0.10 | -21.33 | -21.43 | 20.81 | -0.63 |
| 2uyn | GLY31 | -0.28 | 0.60 | 0.32 | -0.81 | -0.48 |
| 2uyn | LEU113 | -0.04 | -15.89 | -15.93 | 15.56 | -0.37 |
| 2uyn | PRO114 | -0.37 | -1.57 | -1.94 | 1.51 | -0.42 |
