Binding information for 2fxr_ligand_frag_6.mol2(FDBF00690)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2fxr_ligand_frag_6.mol2 | 2fxr | 1 | -6.10 | C1CC[NH2+]C1 | 5 |
Structure and binding mode of 2fxr_ligand_frag_6.mol2(FDBF00690)
Important binding residues for 2fxr_ligand_frag_6.mol2(FDBF00690)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2fxr | ASP102 | -0.01 | -26.79 | -26.8 | 26.49 | -0.31 |
| 2fxr | ASP143 | -0.03 | -32.91 | -32.94 | 32.51 | -0.43 |
| 2fxr | ASP189 | -0.75 | -42.17 | -42.92 | 41.48 | -1.45 |
| 2fxr | SER190 | -0.41 | -10.04 | -10.45 | 7.16 | -3.28 |
| 2fxr | ASP194 | -0.14 | -19.28 | -19.42 | 19.06 | -0.36 |
| 2fxr | TRP215 | -1.09 | -2.23 | -3.32 | 2.64 | -0.68 |
| 2fxr | GLY216 | -0.69 | -0.28 | -0.97 | 0.22 | -0.75 |
| 2fxr | GLU217 | -0.12 | -38.74 | -38.86 | 38.37 | -0.49 |
| 2fxr | CYS220 | -0.58 | 1.24 | 0.66 | -1.09 | -0.44 |
| 2fxr | ILE227 | -0.43 | -1.45 | -1.88 | 1.48 | -0.40 |
| 2fxr | TYR228 | -0.35 | -17.22 | -17.57 | 17.12 | -0.45 |
