Binding information for 3atl_ligand.mol2(FDBF01714)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3atl_ligand.mol2 | 3atl | 1 | -7.03 | c1(ccccc1)C(=[NH2+])N | 10 |
Structure and binding mode of 3atl_ligand.mol2(FDBF01714)
Important binding residues for 3atl_ligand.mol2(FDBF01714)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3atl | ASP189 | 0.07 | -46.90 | -46.83 | 41.18 | -5.65 |
| 3atl | SER190 | -0.75 | -7.42 | -8.17 | 4.60 | -3.58 |
| 3atl | CYS191 | -1.54 | -0.96 | -2.5 | 0.83 | -1.67 |
| 3atl | ASP194 | -0.26 | -19.48 | -19.74 | 19.23 | -0.52 |
| 3atl | TRP211 | -1.43 | -1.75 | -3.18 | 1.62 | -1.56 |
| 3atl | GLY212 | -1.13 | 0.05 | -1.08 | 0.64 | -0.44 |
| 3atl | GLY214 | -0.10 | -7.04 | -7.14 | 5.00 | -2.14 |
| 3atl | VAL223 | -0.27 | -1.53 | -1.8 | 1.44 | -0.35 |
| 3atl | TYR224 | -0.30 | -16.46 | -16.76 | 15.99 | -0.77 |
