sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2004-07-14
| Name: | Chalcone synthase 2 |
|---|---|
| ID: | CHS2_MEDSA |
| AC: | P30074 |
| Organism: | Medicago sativa |
| Reign: | Eukaryota |
| TaxID: | 3879 |
| EC Number: | 2.3.1.74 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 6 % |
| B | 94 % |
| B-Factor: | 27.213 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.936 | 702.000 |
| % Hydrophobic | % Polar |
|---|---|
| 68.27 | 31.73 |
| According to VolSite | |
| HET Code: | STL |
|---|---|
| Formula: | C14H12O3 |
| Molecular weight: | 228.243 g/mol |
| DrugBank ID: | DB02709 |
| Buried Surface Area: | 77.97 % |
| Polar Surface area: | 60.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 25.0217 | 50.2934 | 5.81694 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| C6 | CG2 | THR- 132 | 4.37 | 0 | Hydrophobic |
| C14 | CB | THR- 132 | 4.3 | 0 | Hydrophobic |
| C4 | SG | CYS- 164 | 4.4 | 0 | Hydrophobic |
| C12 | CB | GLU- 192 | 3.56 | 0 | Hydrophobic |
| C12 | CG2 | THR- 194 | 3.56 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 196 | 4.06 | 0 | Hydrophobic |
| C5 | CG2 | THR- 197 | 4.42 | 0 | Hydrophobic |
| C14 | CG2 | THR- 197 | 3.91 | 0 | Hydrophobic |
| C10 | CB | PHE- 215 | 3.74 | 0 | Hydrophobic |
| O1 | O | GLY- 216 | 2.7 | 152.07 | H-Bond (Ligand Donor) |
| C3 | CG2 | ILE- 254 | 3.79 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 263 | 3.83 | 0 | Hydrophobic |
| C1 | CB | PHE- 265 | 3.73 | 0 | Hydrophobic |
| C10 | CB | SER- 338 | 3.68 | 0 | Hydrophobic |
