Binding information for 4nnr_ligand_1_4.mol2(FDBF00626)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nnr_ligand_1_4.mol2 | 4nnr | 0.741935 | -5.86 | [C@@H]1(CC[C@@H](CC1)O)/C=C\C | 10 |
Structure and binding mode of 4nnr_ligand_1_4.mol2(FDBF00626)
Important binding residues for 4nnr_ligand_1_4.mol2(FDBF00626)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nnr | VAL85 | -0.58 | -0.06 | -0.64 | 0.11 | -0.53 |
| 4nnr | ILE86 | -0.77 | -0.15 | -0.92 | 0.19 | -0.74 |
| 4nnr | TYR112 | -1.20 | 0.15 | -1.05 | 0.68 | -0.37 |
