Binding information for 4bfr_ligand_frag_1.mol2(FDBF00484)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bfr_ligand_frag_1.mol2 | 4bfr | 1 | -5.84 | [NH2+]1CCOCC1 | 6 |
Structure and binding mode of 4bfr_ligand_frag_1.mol2(FDBF00484)
Important binding residues for 4bfr_ligand_frag_1.mol2(FDBF00484)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bfr | TRP781 | -0.59 | 0.07 | -0.52 | 0.05 | -0.48 |
| 4bfr | ILE797 | -0.57 | 0.42 | -0.15 | -0.47 | -0.62 |
| 4bfr | TYR833 | -1.42 | -1.79 | -3.21 | 0.86 | -2.36 |
| 4bfr | GLU846 | -0.62 | -22.75 | -23.37 | 22.59 | -0.78 |
| 4bfr | VAL847 | -1.32 | 1.46 | 0.14 | -1.54 | -1.39 |
| 4bfr | VAL848 | -0.45 | -1.78 | -2.23 | 1.24 | -0.98 |
| 4bfr | MET920 | -0.61 | -18.59 | -19.2 | 18.40 | -0.79 |
| 4bfr | ILE930 | -0.96 | 2.74 | 1.78 | -2.29 | -0.50 |
