Binding information for 4rrr_ligand_1_4.mol2(FDBF00995)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rrr_ligand_1_4.mol2 | 4rrr | 1 | -5.90 | C1[C@@H](C[C@H](O1)CO)O | 8 |
Structure and binding mode of 4rrr_ligand_1_4.mol2(FDBF00995)
Important binding residues for 4rrr_ligand_1_4.mol2(FDBF00995)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rrr | ALA19 | -0.69 | -0.34 | -1.03 | 0.51 | -0.52 |
| 4rrr | LEU20 | -1.25 | -0.38 | -1.63 | 0.15 | -1.48 |
| 4rrr | PRO80 | -0.83 | -0.49 | -1.32 | 0.60 | -0.72 |
| 4rrr | ALA82 | -0.81 | 0.05 | -0.76 | -0.19 | -0.95 |
| 4rrr | PHE117 | -1.40 | -1.21 | -2.61 | 0.18 | -2.43 |
| 4rrr | GLY118 | 0.03 | -3.10 | -3.07 | 0.82 | -2.25 |
| 4rrr | TYR119 | -1.02 | -0.69 | -1.71 | 1.21 | -0.50 |
