sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2011-02-07
| Name: | Abscisic acid receptor PYR1 |
|---|---|
| ID: | PYR1_ARATH |
| AC: | O49686 |
| Organism: | Arabidopsis thaliana |
| Reign: | Eukaryota |
| TaxID: | 3702 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 97 % |
| B | 3 % |
| B-Factor: | 17.974 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.137 | 327.375 |
| % Hydrophobic | % Polar |
|---|---|
| 70.10 | 29.90 |
| According to VolSite | |
| HET Code: | A8S |
|---|---|
| Formula: | C15H19O4 |
| Molecular weight: | 263.309 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.34 % |
| Polar Surface area: | 77.43 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 1.273 | 22.5797 | 33.3074 |
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 |
| C13 | CB | PHE- 61 | 3.51 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 83 | 4.42 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 83 | 3.67 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 87 | 3.95 | 0 | Hydrophobic |
| C11 | CB | ALA- 89 | 4.26 | 0 | Hydrophobic |
| C14 | CB | ALA- 89 | 3.79 | 0 | Hydrophobic |
| C14 | CB | SER- 92 | 3.99 | 0 | Hydrophobic |
| C15 | CB | SER- 92 | 3.89 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 110 | 3.51 | 0 | Hydrophobic |
| C11 | CB | HIS- 115 | 3.86 | 0 | Hydrophobic |
| C14 | CB | HIS- 115 | 4.31 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 117 | 4.31 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 117 | 4.07 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 117 | 3.8 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 117 | 4.13 | 0 | Hydrophobic |
| C6 | CE1 | TYR- 120 | 3.85 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 163 | 4.14 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 163 | 3.96 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 163 | 4.03 | 0 | Hydrophobic |
| O10 | O | HOH- 197 | 2.72 | 158 | H-Bond (Protein Donor) |
| O12 | O | HOH- 266 | 2.67 | 179.97 | H-Bond (Protein Donor) |
