Binding information for 3ehw_ligand_frag_1.mol2(FDBF00994)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ehw_ligand_frag_1.mol2 | 3ehw | 0.73913 | -6.14 | C1C[C@@H](CO1)O | 6 |
Structure and binding mode of 3ehw_ligand_frag_1.mol2(FDBF00994)
Important binding residues for 3ehw_ligand_frag_1.mol2(FDBF00994)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ehw | ARG153 | -0.94 | -1.62 | -2.56 | 1.10 | -1.46 |
| 3ehw | GLY157 | -0.57 | -1.20 | -1.77 | 0.61 | -1.16 |
| 3ehw | PHE158 | -0.93 | -0.66 | -1.59 | 0.59 | -1.00 |
| 3ehw | ILE101 | -1.05 | 0.43 | -0.62 | -0.70 | -1.33 |
