sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2013-05-02
| Name: | Phenylpyruvate C(3)-methyltransferase |
|---|---|
| ID: | MPPJ_STRHY |
| AC: | Q643C8 |
| Organism: | Streptomyces hygroscopicus |
| Reign: | Bacteria |
| TaxID: | 1912 |
| EC Number: | 2.1.1.281 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 23.829 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | FE |
| Ligandability | Volume (Å3) |
|---|---|
| 1.090 | 1053.000 |
| % Hydrophobic | % Polar |
|---|---|
| 46.47 | 53.53 |
| According to VolSite | |
| HET Code: | ENO |
|---|---|
| Formula: | C9H7O4 |
| Molecular weight: | 179.149 g/mol |
| DrugBank ID: | DB07718 |
| Buried Surface Area: | 80.26 % |
| Polar Surface area: | 77.43 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 24.9303 | 7.92031 | 149.453 |
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 |
| O1 | NE1 | TRP- 99 | 3.19 | 160.96 | H-Bond (Protein Donor) |
| O2 | NH1 | ARG- 127 | 3.4 | 153.65 | H-Bond (Protein Donor) |
| O1 | NH2 | ARG- 127 | 2.66 | 146.08 | H-Bond (Protein Donor) |
| O1 | NH1 | ARG- 127 | 3.14 | 127.48 | H-Bond (Protein Donor) |
| O1 | CZ | ARG- 127 | 3.31 | 0 | Ionic (Protein Cationic) |
| C3 | SG | CYS- 136 | 4.08 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 139 | 4.49 | 0 | Hydrophobic |
| C6 | CG2 | ILE- 139 | 3.99 | 0 | Hydrophobic |
| C8 | CB | MET- 240 | 3.91 | 0 | Hydrophobic |
| C5 | CE | MET- 240 | 4.01 | 0 | Hydrophobic |
| C7 | CB | ALA- 273 | 3.93 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 328 | 4.26 | 0 | Hydrophobic |
| O4 | FE | FE- 502 | 2.14 | 0 | Metal Acceptor |
| O2 | FE | FE- 502 | 1.92 | 0 | Metal Acceptor |
