Binding information for 3k02_ligand_frag_1.mol2(FDBF00638)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3k02_ligand_frag_1.mol2 | 3k02 | 1 | -6.32 | C1[C@@H]([C@H](CCO1)O)O | 8 |
Structure and binding mode of 3k02_ligand_frag_1.mol2(FDBF00638)
Important binding residues for 3k02_ligand_frag_1.mol2(FDBF00638)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3k02 | VAL84 | -0.31 | -0.11 | -0.42 | -0.28 | -0.70 |
| 3k02 | ALA85 | -0.39 | -0.41 | -0.8 | -0.08 | -0.88 |
| 3k02 | PRO181 | -0.19 | 0.07 | -0.12 | -0.22 | -0.33 |
| 3k02 | TYR182 | -1.62 | 0.05 | -1.57 | 0.64 | -0.93 |
| 3k02 | GLY288 | -0.19 | 0.12 | -0.07 | -0.42 | -0.49 |
| 3k02 | ARG358 | 1.59 | -9.55 | -7.96 | 3.02 | -4.95 |
| 3k02 | PHE368 | -1.41 | -0.16 | -1.57 | 0.49 | -1.08 |
