Binding information for 1ce5_ligand.mol2(FDBF01714)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ce5_ligand.mol2 | 1ce5 | 1 | -7.06 | c1(ccccc1)C(=[NH2+])N | 10 |
Structure and binding mode of 1ce5_ligand.mol2(FDBF01714)
Important binding residues for 1ce5_ligand.mol2(FDBF01714)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ce5 | ASP189 | 0.98 | -49.85 | -48.87 | 42.71 | -6.15 |
| 1ce5 | SER190 | -0.70 | -8.03 | -8.73 | 4.95 | -3.77 |
| 1ce5 | CYS191 | -1.45 | -1.01 | -2.46 | 0.83 | -1.63 |
| 1ce5 | GLN192 | -1.28 | -0.59 | -1.87 | 1.46 | -0.40 |
| 1ce5 | ASP194 | -0.24 | -19.41 | -19.65 | 19.15 | -0.50 |
| 1ce5 | TRP215 | -1.55 | -1.60 | -3.15 | 1.50 | -1.65 |
| 1ce5 | GLY216 | -1.23 | 0.39 | -0.84 | 0.36 | -0.48 |
| 1ce5 | SER217 | -0.29 | -24.18 | -24.47 | 23.91 | -0.55 |
| 1ce5 | GLY219 | 0.10 | 21.39 | 21.49 | -22.59 | -1.09 |
| 1ce5 | CYS220 | -0.91 | 0.50 | -0.41 | -0.21 | -0.62 |
| 1ce5 | VAL227 | -0.25 | -1.51 | -1.76 | 1.45 | -0.31 |
| 1ce5 | TYR228 | -0.29 | -16.08 | -16.37 | 15.66 | -0.71 |
