sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.430 Å
X-ray
2010-12-03
| 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: | 22.350 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.000 | 786.375 |
| % Hydrophobic | % Polar |
|---|---|
| 54.51 | 45.49 |
| According to VolSite | |
| HET Code: | AXC |
|---|---|
| Formula: | C18H14N6S |
| Molecular weight: | 346.409 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 46.36 % |
| Polar Surface area: | 97.05 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -21.8847 | -13.05 | 37.3187 |
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 |
| CAB | CD2 | LEU- 625 | 3.99 | 0 | Hydrophobic |
| CAF | CD2 | LEU- 665 | 3.4 | 0 | Hydrophobic |
| CAN | CG1 | VAL- 668 | 3.87 | 0 | Hydrophobic |
| CAN | CD1 | ILE- 682 | 3.33 | 0 | Hydrophobic |
| SAO | CZ | TYR- 683 | 4 | 0 | Hydrophobic |
| CAP | CE2 | PHE- 686 | 4.24 | 0 | Hydrophobic |
| CAP | SD | MET- 703 | 3.46 | 0 | Hydrophobic |
| NAK | NE2 | GLN- 716 | 3.19 | 173.76 | H-Bond (Protein Donor) |
| DuAr | DuAr | PHE- 719 | 3.76 | 0 | Aromatic Face/Face |
| CAE | CE1 | PHE- 719 | 3.38 | 0 | Hydrophobic |
| SAO | CD1 | PHE- 719 | 3.91 | 0 | Hydrophobic |
| CAS | CB | PHE- 719 | 3.82 | 0 | Hydrophobic |
| CAW | CB | ALA- 722 | 3.71 | 0 | Hydrophobic |
| CAX | CG2 | VAL- 723 | 3.59 | 0 | Hydrophobic |
