sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2015-11-14
| Name: | Fusicoccadiene synthase |
|---|---|
| ID: | FUSS_PHOAM |
| AC: | A2PZA5 |
| Organism: | Phomopsis amygdali |
| Reign: | Eukaryota |
| TaxID: | 1214568 |
| EC Number: | 4.2.3.43 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 53.467 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 3 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | MG MG MG |
| Ligandability | Volume (Å3) |
|---|---|
| 0.849 | 1620.000 |
| % Hydrophobic | % Polar |
|---|---|
| 52.29 | 47.71 |
| According to VolSite | |
| HET Code: | 210 |
|---|---|
| Formula: | C3H8NO7P2 |
| Molecular weight: | 232.046 g/mol |
| DrugBank ID: | DB00282 |
| Buried Surface Area: | 70.51 % |
| Polar Surface area: | 193.87 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 0 |
| Aromatic rings: | 0 |
| Anionic atoms: | 4 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -71.8064 | -34.6531 | 1.72962 |
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 |
| O2 | CZ | ARG- 188 | 3.35 | 0 | Ionic (Protein Cationic) |
| O3 | CZ | ARG- 188 | 3.42 | 0 | Ionic (Protein Cationic) |
| C16 | CG2 | VAL- 192 | 4.48 | 0 | Hydrophobic |
| O10 | ND2 | ASN- 232 | 3.02 | 144.5 | H-Bond (Protein Donor) |
| C16 | CB | ASN- 232 | 4.48 | 0 | Hydrophobic |
| O9 | NZ | LYS- 239 | 2.6 | 164.54 | H-Bond (Protein Donor) |
| O9 | NZ | LYS- 239 | 2.6 | 0 | Ionic (Protein Cationic) |
| O10 | NZ | LYS- 239 | 3.8 | 0 | Ionic (Protein Cationic) |
| O12 | NZ | LYS- 239 | 3.57 | 0 | Ionic (Protein Cationic) |
| O12 | NE | ARG- 325 | 2.54 | 147.14 | H-Bond (Protein Donor) |
| O12 | NH2 | ARG- 325 | 2.83 | 130.49 | H-Bond (Protein Donor) |
| O12 | CZ | ARG- 325 | 3.07 | 0 | Ionic (Protein Cationic) |
| O12 | OH | TYR- 326 | 3.1 | 167.38 | H-Bond (Protein Donor) |
| O5 | MG | MG- 701 | 2.36 | 0 | Metal Acceptor |
| O9 | MG | MG- 701 | 2.48 | 0 | Metal Acceptor |
| O5 | MG | MG- 702 | 2.62 | 0 | Metal Acceptor |
| O10 | MG | MG- 703 | 2.24 | 0 | Metal Acceptor |
