Binding information for 4rr6_ligand_1_0.mol2(FDBF00995)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rr6_ligand_1_0.mol2 | 4rr6 | 1 | -5.80 | C(O)[C@H]1OC[C@@H](C1)O | 8 |
Structure and binding mode of 4rr6_ligand_1_0.mol2(FDBF00995)
Important binding residues for 4rr6_ligand_1_0.mol2(FDBF00995)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rr6 | ALA19 | -0.57 | 0.06 | -0.51 | 0.07 | -0.44 |
| 4rr6 | LEU20 | -0.65 | -0.67 | -1.32 | 0.66 | -0.66 |
| 4rr6 | PRO74 | -0.81 | 0.14 | -0.67 | 0.13 | -0.54 |
| 4rr6 | ALA76 | -0.84 | -0.10 | -0.94 | -0.07 | -1.01 |
| 4rr6 | PHE112 | -1.49 | -0.52 | -2.01 | 0.30 | -1.72 |
| 4rr6 | GLY113 | -1.24 | -0.38 | -1.62 | 0.53 | -1.08 |
| 4rr6 | TRP114 | -0.98 | -0.79 | -1.77 | 1.24 | -0.53 |
| 4rr6 | TYR115 | -0.42 | -0.21 | -0.63 | 0.30 | -0.33 |
