Binding information for 2xk3_ligand_frag_3.mol2(FDBF00392)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xk3_ligand_frag_3.mol2 | 2xk3 | 0.689655 | -6.79 | C1CCC(CC1)C(=O)O | 9 |
Structure and binding mode of 2xk3_ligand_frag_3.mol2(FDBF00392)
Important binding residues for 2xk3_ligand_frag_3.mol2(FDBF00392)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xk3 | VAL35 | -0.36 | -0.43 | -0.79 | 0.26 | -0.54 |
| 2xk3 | LYS37 | -1.07 | -28.70 | -29.77 | 25.30 | -4.47 |
| 2xk3 | VAL68 | -0.81 | -19.03 | -19.84 | 18.94 | -0.90 |
| 2xk3 | TYR70 | -0.70 | 8.30 | 7.6 | -8.57 | -0.97 |
| 2xk3 | PHE148 | -1.39 | -0.25 | -1.64 | 0.89 | -0.74 |
| 2xk3 | GLY158 | -0.34 | -3.54 | -3.88 | 2.87 | -1.02 |
