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
2010-06-08
| Name: | Abscisic acid receptor PYL1 |
|---|---|
| ID: | PYL1_ARATH |
| AC: | Q8VZS8 |
| Organism: | Arabidopsis thaliana |
| Reign: | Eukaryota |
| TaxID: | 3702 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 42.647 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.527 | 475.875 |
| % Hydrophobic | % Polar |
|---|---|
| 71.63 | 28.37 |
| According to VolSite | |
| HET Code: | PYV |
|---|---|
| Formula: | C16H13BrN2O2S |
| Molecular weight: | 377.256 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67.45 % |
| Polar Surface area: | 67.44 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -57.3758 | 40.9246 | -21.6134 |
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 |
| C11 | CD | LYS- 65 | 4.39 | 0 | Hydrophobic |
| C6 | CB | PHE- 67 | 3.99 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 89 | 4.25 | 0 | Hydrophobic |
| BR | CD1 | LEU- 93 | 3.97 | 0 | Hydrophobic |
| C10 | CB | ALA- 95 | 3.3 | 0 | Hydrophobic |
| C9 | CB | ALA- 95 | 3.4 | 0 | Hydrophobic |
| C7 | CB | SER- 98 | 3.67 | 0 | Hydrophobic |
| N1 | OE2 | GLU- 100 | 2.71 | 142.32 | H-Bond (Ligand Donor) |
| C11 | CZ | PHE- 114 | 4.07 | 0 | Hydrophobic |
| C16 | CD1 | ILE- 116 | 4.1 | 0 | Hydrophobic |
| C8 | CD1 | ILE- 116 | 4.18 | 0 | Hydrophobic |
| C9 | CB | HIS- 121 | 3.61 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 123 | 3.97 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 123 | 3.21 | 0 | Hydrophobic |
| BR | CZ | PHE- 168 | 4.25 | 0 | Hydrophobic |
| C14 | CB | ALA- 169 | 4.47 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 172 | 4.27 | 0 | Hydrophobic |
| BR | CG2 | VAL- 172 | 3.89 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 172 | 3.8 | 0 | Hydrophobic |
| O2 | O | HOH- 206 | 3 | 180 | H-Bond (Protein Donor) |
