Binding information for 3gy7_ligand.mol2(FDBF01714)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gy7_ligand.mol2 | 3gy7 | 1 | -7.03 | c1(ccccc1)C(=[NH2+])N | 10 |
Structure and binding mode of 3gy7_ligand.mol2(FDBF01714)
Important binding residues for 3gy7_ligand.mol2(FDBF01714)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gy7 | ASP189 | -0.08 | -46.93 | -47.01 | 41.29 | -5.72 |
| 3gy7 | SER190 | -0.34 | -7.04 | -7.38 | 4.20 | -3.17 |
| 3gy7 | CYS191 | -1.41 | -1.17 | -2.58 | 1.05 | -1.53 |
| 3gy7 | ASP194 | -0.26 | -19.09 | -19.35 | 18.87 | -0.48 |
| 3gy7 | TRP215 | -1.46 | -1.74 | -3.2 | 1.70 | -1.50 |
| 3gy7 | SER217 | -0.25 | -24.73 | -24.98 | 24.35 | -0.62 |
| 3gy7 | GLY219 | 0.26 | 20.86 | 21.12 | -21.70 | -0.58 |
| 3gy7 | VAL227 | -0.27 | -1.56 | -1.83 | 1.48 | -0.35 |
| 3gy7 | TYR228 | -0.32 | -17.05 | -17.37 | 16.52 | -0.85 |
