Binding information for 3k02_ligand_frag_2.mol2(FDBF00638)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3k02_ligand_frag_2.mol2 | 3k02 | 1 | -6.39 | C1[C@@H]([C@H](CCO1)O)O | 8 |
Structure and binding mode of 3k02_ligand_frag_2.mol2(FDBF00638)
Important binding residues for 3k02_ligand_frag_2.mol2(FDBF00638)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3k02 | PHE59 | -0.68 | -0.09 | -0.77 | 0.18 | -0.58 |
| 3k02 | VAL84 | -0.16 | -0.27 | -0.43 | 0.02 | -0.41 |
| 3k02 | TYR182 | -1.02 | 0.62 | -0.4 | -0.10 | -0.50 |
| 3k02 | TRP254 | -1.81 | -0.01 | -1.82 | 1.00 | -0.81 |
| 3k02 | GLY288 | -0.41 | -0.09 | -0.5 | -1.05 | -1.55 |
| 3k02 | GLY289 | -0.66 | -0.41 | -1.07 | -0.16 | -1.23 |
| 3k02 | TRP290 | -0.72 | -1.33 | -2.05 | 0.54 | -1.51 |
