Binding information for 4uxh_ligand_frag_2.mol2(FDBF00994)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4uxh_ligand_frag_2.mol2 | 4uxh | 0.73913 | -6.05 | C1OCC[C@@H]1O | 6 |
Structure and binding mode of 4uxh_ligand_frag_2.mol2(FDBF00994)
Important binding residues for 4uxh_ligand_frag_2.mol2(FDBF00994)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4uxh | MET13 | -0.69 | 0.25 | -0.44 | -0.01 | -0.45 |
| 4uxh | ARG45 | -1.11 | 3.23 | 2.12 | -3.74 | -1.62 |
| 4uxh | GLN87 | -0.36 | -0.99 | -1.35 | 0.40 | -0.95 |
| 4uxh | LEU111 | -0.47 | -0.05 | -0.52 | -0.02 | -0.54 |
| 4uxh | LEU162 | -0.60 | -0.23 | -0.83 | 0.37 | -0.46 |
| 4uxh | ILE163 | -1.26 | -0.99 | -2.25 | -0.31 | -2.56 |
| 4uxh | GLY164 | -0.87 | -1.17 | -2.04 | 1.27 | -0.78 |
| 4uxh | TYR169 | -0.87 | -0.11 | -0.98 | 0.32 | -0.67 |
