Binding information for 4rrq_ligand_1_0.mol2(FDBF00995)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rrq_ligand_1_0.mol2 | 4rrq | 1 | -5.84 | [C@@H]1(OC[C@@H](C1)O)CO | 8 |
Structure and binding mode of 4rrq_ligand_1_0.mol2(FDBF00995)
Important binding residues for 4rrq_ligand_1_0.mol2(FDBF00995)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rrq | ALA19 | -0.55 | 0.23 | -0.32 | 0.01 | -0.31 |
| 4rrq | LEU20 | -1.12 | -0.36 | -1.48 | 0.17 | -1.31 |
| 4rrq | PRO80 | -0.83 | -0.29 | -1.12 | 0.40 | -0.72 |
| 4rrq | ALA82 | -0.74 | 0.70 | -0.04 | -0.74 | -0.78 |
| 4rrq | PHE117 | -1.48 | -0.95 | -2.43 | 0.13 | -2.30 |
| 4rrq | GLY118 | 0.06 | -2.75 | -2.69 | 0.50 | -2.20 |
| 4rrq | TYR119 | -1.10 | -0.97 | -2.07 | 1.51 | -0.56 |
