Binding information for 1gui_ligand_frag_5.mol2(FDBF00639)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gui_ligand_frag_5.mol2 | 1gui | 1 | -5.88 | [C@H]1(C[C@@H](COC1)O)O | 8 |
Structure and binding mode of 1gui_ligand_frag_5.mol2(FDBF00639)
Important binding residues for 1gui_ligand_frag_5.mol2(FDBF00639)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1gui | GLN17 | -0.41 | -1.06 | -1.47 | 0.66 | -0.81 |
| 1gui | TRP27 | -1.84 | -0.58 | -2.42 | 1.20 | -1.22 |
| 1gui | TRP61 | -0.64 | 0.15 | -0.49 | 0.13 | -0.36 |
| 1gui | GLN64 | -0.31 | -2.83 | -3.14 | 1.74 | -1.40 |
| 1gui | TRP102 | -2.01 | -0.81 | -2.82 | 1.11 | -1.71 |
