sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2006-08-21
| Name: | NADPH-dependent oxidoreductase 2-alkenal reductase |
|---|---|
| ID: | P1_ARATH |
| AC: | Q39172 |
| Organism: | Arabidopsis thaliana |
| Reign: | Eukaryota |
| TaxID: | 3702 |
| EC Number: | 1.3.1.74 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 93 % |
| B | 7 % |
| B-Factor: | 24.144 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.593 | 1252.125 |
| % Hydrophobic | % Polar |
|---|---|
| 55.53 | 44.47 |
| According to VolSite | |
| HET Code: | HC4 |
|---|---|
| Formula: | C9H7O3 |
| Molecular weight: | 163.150 g/mol |
| DrugBank ID: | DB04066 |
| Buried Surface Area: | 40.45 % |
| Polar Surface area: | 60.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 37.2472 | 4.014 | 80.1228 |
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' | CB | TYR- 53 | 3.63 | 0 | Hydrophobic |
| O4' | OH | TYR- 81 | 3.25 | 159.03 | H-Bond (Protein Donor) |
| C3' | SD | MET- 138 | 4.36 | 0 | Hydrophobic |
| C3' | CG1 | VAL- 286 | 3.75 | 0 | Hydrophobic |
