Binding information for 1sfi_ligand_2_91.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1sfi_ligand_2_91.mol2 | 1sfi | 1 | -5.86 | CCC[NH3+] | 4 |
Structure and binding mode of 1sfi_ligand_2_91.mol2(FDBF00025)
Important binding residues for 1sfi_ligand_2_91.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1sfi | ASP189 | -0.53 | -42.48 | -43.01 | 40.05 | -2.96 |
| 1sfi | SER190 | -0.97 | -9.06 | -10.03 | 5.54 | -4.49 |
| 1sfi | CYS191 | -1.02 | -0.68 | -1.7 | 0.82 | -0.88 |
| 1sfi | GLN192 | -0.69 | 0.64 | -0.05 | -0.28 | -0.33 |
| 1sfi | ASP194 | -0.19 | -19.90 | -20.09 | 19.43 | -0.66 |
| 1sfi | TRP215 | -0.91 | -2.62 | -3.53 | 3.00 | -0.53 |
| 1sfi | GLY216 | -0.50 | -0.14 | -0.64 | 0.01 | -0.63 |
| 1sfi | SER217 | -0.07 | -21.83 | -21.9 | 21.44 | -0.47 |
| 1sfi | TYR228 | -0.20 | -18.43 | -18.63 | 17.81 | -0.82 |
