sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2011-07-27
| 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: | 29.277 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.325 | 378.000 |
| % Hydrophobic | % Polar |
|---|---|
| 70.54 | 29.46 |
| According to VolSite | |
| HET Code: | A8S |
|---|---|
| Formula: | C15H19O4 |
| Molecular weight: | 263.309 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.09 % |
| 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 |
|---|---|---|
| 1.18874 | 22.8386 | 33.2614 |
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 |
| O11 | NZ | LYS- 59 | 2.51 | 167.04 | H-Bond (Protein Donor) |
| O11 | NZ | LYS- 59 | 2.51 | 0 | Ionic (Protein Cationic) |
| O12 | NZ | LYS- 59 | 3.22 | 0 | Ionic (Protein Cationic) |
| C13 | CB | PHE- 61 | 3.55 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 83 | 4.24 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 83 | 3.68 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 87 | 4.1 | 0 | Hydrophobic |
| C11 | CB | ALA- 89 | 4.27 | 0 | Hydrophobic |
| C14 | CB | ALA- 89 | 3.83 | 0 | Hydrophobic |
| C14 | CB | SER- 92 | 4.12 | 0 | Hydrophobic |
| C15 | CB | SER- 92 | 4.03 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 110 | 3.41 | 0 | Hydrophobic |
| C11 | CB | HIS- 115 | 3.8 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 117 | 4.1 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 117 | 3.95 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 117 | 4.43 | 0 | Hydrophobic |
| C6 | CZ | TYR- 120 | 3.82 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 163 | 3.94 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 163 | 4.03 | 0 | Hydrophobic |
| O12 | ND2 | ASN- 167 | 3.45 | 129.14 | H-Bond (Protein Donor) |
| O10 | O | HOH- 2041 | 2.9 | 156.91 | H-Bond (Protein Donor) |
