sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2012-02-16
| Name: | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A |
|---|---|
| ID: | PDE10_HUMAN |
| AC: | Q9Y233 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.1.4.17 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 24.008 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.085 | 708.750 |
| % Hydrophobic | % Polar |
|---|---|
| 58.57 | 41.43 |
| According to VolSite | |
| HET Code: | F04 |
|---|---|
| Formula: | C11H12N2O |
| Molecular weight: | 188.226 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 52.38 % |
| Polar Surface area: | 32.67 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 20.9223 | -13.1166 | -35.7341 |
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 |
| C8 | CD1 | LEU- 635 | 3.95 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 675 | 4.1 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 678 | 4.23 | 0 | Hydrophobic |
| C1 | CB | ALA- 689 | 4.09 | 0 | Hydrophobic |
| C1 | CD1 | ILE- 692 | 3.55 | 0 | Hydrophobic |
| C1 | CE2 | TYR- 693 | 4.26 | 0 | Hydrophobic |
| C14 | CZ | TYR- 693 | 4.42 | 0 | Hydrophobic |
| C10 | SD | MET- 713 | 3.82 | 0 | Hydrophobic |
| C14 | SD | MET- 713 | 3.81 | 0 | Hydrophobic |
| N13 | NE2 | GLN- 726 | 3.09 | 172.76 | H-Bond (Protein Donor) |
| C2 | CE2 | PHE- 729 | 4.43 | 0 | Hydrophobic |
| C14 | CD1 | PHE- 729 | 3.91 | 0 | Hydrophobic |
| C11 | CE1 | PHE- 729 | 3.37 | 0 | Hydrophobic |
