sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2012-02-18
| Name: | Abscisic acid receptor PYL3 |
|---|---|
| ID: | PYL3_ARATH |
| AC: | Q9SSM7 |
| Organism: | Arabidopsis thaliana |
| Reign: | Eukaryota |
| TaxID: | 3702 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 97 % |
| B | 3 % |
| B-Factor: | 29.322 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | MG |
| Ligandability | Volume (Å3) |
|---|---|
| 1.822 | 570.375 |
| % Hydrophobic | % Polar |
|---|---|
| 74.56 | 25.44 |
| According to VolSite | |
| HET Code: | A8S |
|---|---|
| Formula: | C15H19O4 |
| Molecular weight: | 263.309 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.94 % |
| 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 |
|---|---|---|
| 32.3181 | -33.4409 | 14.877 |
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- 79 | 3.22 | 121.76 | H-Bond (Protein Donor) |
| O12 | NZ | LYS- 79 | 2.91 | 160.63 | H-Bond (Protein Donor) |
| O11 | NZ | LYS- 79 | 3.22 | 0 | Ionic (Protein Cationic) |
| O12 | NZ | LYS- 79 | 2.91 | 0 | Ionic (Protein Cationic) |
| C13 | CB | PHE- 81 | 3.92 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 107 | 4.12 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 107 | 3.78 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 111 | 3.96 | 0 | Hydrophobic |
| C11 | CB | ALA- 113 | 4.19 | 0 | Hydrophobic |
| C15 | CB | ALA- 113 | 3.95 | 0 | Hydrophobic |
| C14 | CB | SER- 116 | 4.04 | 0 | Hydrophobic |
| C15 | CB | SER- 116 | 3.92 | 0 | Hydrophobic |
| C11 | CB | HIS- 139 | 3.97 | 0 | Hydrophobic |
| C15 | CB | HIS- 139 | 4.09 | 0 | Hydrophobic |
| C11 | CG | LEU- 141 | 3.95 | 0 | Hydrophobic |
| C6 | CE1 | TYR- 144 | 3.6 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 189 | 3.82 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 192 | 3.79 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 193 | 4.49 | 0 | Hydrophobic |
| O12 | MG | MG- 302 | 2.66 | 0 | Metal Acceptor |
