Binding information for 3chg_ligand.mol2(FDBF06778)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chg_ligand.mol2 | 3chg | 0.174603 | -5.99 | O=C(O)C[S](C)C | 8 |
Structure and binding mode of 3chg_ligand.mol2(FDBF06778)
Important binding residues for 3chg_ligand.mol2(FDBF06778)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3chg | SER25 | -0.49 | -0.78 | -1.27 | 0.29 | -0.98 |
| 3chg | GLY26 | -0.58 | -2.79 | -3.37 | 1.69 | -1.69 |
| 3chg | ILE27 | -0.63 | -3.51 | -4.14 | 1.43 | -2.71 |
| 3chg | TRP72 | -1.70 | -0.62 | -2.32 | 0.43 | -1.90 |
| 3chg | TRP178 | -1.94 | -0.59 | -2.53 | 0.17 | -2.36 |
| 3chg | SER180 | -0.31 | 0.03 | -0.28 | -0.32 | -0.60 |
| 3chg | TRP225 | -2.26 | -0.18 | -2.44 | 0.14 | -2.30 |
| 3chg | THR229 | -0.79 | -0.46 | -1.25 | -0.17 | -1.43 |
| 3chg | HIS230 | -0.69 | -2.33 | -3.02 | 2.22 | -0.80 |
| 3chg | MET253 | -0.40 | 0.05 | -0.35 | -0.06 | -0.41 |
