Binding information for 4nnr_ligand_2_18.mol2(FDBF00748)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nnr_ligand_2_18.mol2 | 4nnr | 0.704545 | -5.75 | O(C)[C@@H]1C[C@@H](CC[C@H]1O)/C=C\C | 12 |
Structure and binding mode of 4nnr_ligand_2_18.mol2(FDBF00748)
Important binding residues for 4nnr_ligand_2_18.mol2(FDBF00748)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nnr | VAL85 | -0.64 | -0.18 | -0.82 | 0.31 | -0.51 |
| 4nnr | ILE86 | -1.10 | -0.15 | -1.25 | 0.26 | -0.99 |
| 4nnr | TYR112 | -1.40 | 0.09 | -1.31 | 0.79 | -0.51 |
| 4nnr | ARG115 | -0.69 | -7.51 | -8.2 | 7.85 | -0.35 |
