Binding information for 1h4w_ligand.mol2(FDBF01714)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1h4w_ligand.mol2 | 1h4w | 1 | -7.06 | c1(ccccc1)C(=[NH2+])N | 10 |
Structure and binding mode of 1h4w_ligand.mol2(FDBF01714)
Important binding residues for 1h4w_ligand.mol2(FDBF01714)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1h4w | ASP189 | 0.43 | -48.60 | -48.17 | 42.35 | -5.82 |
| 1h4w | SER190 | -1.06 | -7.54 | -8.6 | 4.92 | -3.68 |
| 1h4w | CYS191 | -1.59 | -1.23 | -2.82 | 0.90 | -1.92 |
| 1h4w | ASP194 | -0.24 | -19.20 | -19.44 | 18.95 | -0.50 |
| 1h4w | SER195 | -0.50 | -0.69 | -1.19 | 0.55 | -0.64 |
| 1h4w | VAL213 | -0.53 | 1.50 | 0.97 | -1.28 | -0.31 |
| 1h4w | TRP215 | -1.54 | -1.55 | -3.09 | 1.44 | -1.65 |
| 1h4w | GLY216 | -1.27 | -0.12 | -1.39 | 0.85 | -0.55 |
| 1h4w | HIS217 | -0.31 | -26.59 | -26.9 | 26.30 | -0.60 |
| 1h4w | GLY219 | 0.18 | 21.02 | 21.2 | -22.27 | -1.07 |
| 1h4w | CYS220 | -0.94 | 0.35 | -0.59 | -0.14 | -0.73 |
| 1h4w | TYR228 | -0.26 | -16.04 | -16.3 | 15.63 | -0.67 |
