Binding information for 2fxr_ligand_2_45.mol2(FDBF00380)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2fxr_ligand_2_45.mol2 | 2fxr | 0.944444 | -6.59 | [C@H]1(CC[NH2+]C1)CC | 7 |
Structure and binding mode of 2fxr_ligand_2_45.mol2(FDBF00380)
Important binding residues for 2fxr_ligand_2_45.mol2(FDBF00380)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2fxr | ASP143 | -0.04 | -33.06 | -33.1 | 32.67 | -0.44 |
| 2fxr | ASP189 | -0.78 | -41.75 | -42.53 | 41.16 | -1.36 |
| 2fxr | SER190 | -0.53 | -9.74 | -10.27 | 6.95 | -3.32 |
| 2fxr | CYS191 | -1.06 | -0.89 | -1.95 | 1.42 | -0.53 |
| 2fxr | ASP194 | -0.34 | -19.34 | -19.68 | 19.18 | -0.50 |
| 2fxr | TRP215 | -1.41 | -2.15 | -3.56 | 2.76 | -0.79 |
| 2fxr | GLY216 | -0.83 | -0.30 | -1.13 | 0.26 | -0.86 |
| 2fxr | GLU217 | -0.13 | -38.49 | -38.62 | 38.12 | -0.50 |
| 2fxr | CYS220 | -0.70 | 1.23 | 0.53 | -1.09 | -0.55 |
| 2fxr | ILE227 | -0.46 | -1.45 | -1.91 | 1.48 | -0.42 |
| 2fxr | TYR228 | -0.38 | -17.20 | -17.58 | 17.15 | -0.44 |
