sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2011-11-15
| Name: | Aldos-2-ulose dehydratase |
|---|---|
| ID: | AUD_PHACH |
| AC: | P84193 |
| Organism: | Phanerochaete chrysosporium |
| Reign: | Eukaryota |
| TaxID: | 5306 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 24.353 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.012 | 587.250 |
| % Hydrophobic | % Polar |
|---|---|
| 44.25 | 55.75 |
| According to VolSite | |
| HET Code: | AY9 |
|---|---|
| Formula: | C6H8O4 |
| Molecular weight: | 144.125 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.27 % |
| Polar Surface area: | 66.76 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 8.5839 | -24.0287 | 17.6897 |
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 | CZ | PHE- 595 | 3.58 | 0 | Hydrophobic |
| C1 | CZ2 | TRP- 619 | 4.44 | 0 | Hydrophobic |
| C5 | CH2 | TRP- 619 | 4.4 | 0 | Hydrophobic |
| C6 | CZ3 | TRP- 619 | 4.32 | 0 | Hydrophobic |
| O6 | O | ALA- 627 | 2.81 | 147.36 | H-Bond (Ligand Donor) |
| O2 | NE2 | HIS- 641 | 3.16 | 153.46 | H-Bond (Protein Donor) |
| O3 | NE1 | TRP- 726 | 3.25 | 156.31 | H-Bond (Protein Donor) |
