Research workbench
Discovery of Pyrazolo[1,5-a]pyrimidine Derivative as a Highly Selective PDE10A Inhibitor
Analyse Discovery of Pyrazolo[1,5-a]pyrimidine Derivative as a Highly Selective PDE10A… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6K9U
- Type
- protein
- Length
- 302 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.35
- Source
- Rattus norvegicus
- Molecule
- cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- EC
- 3.1.4.17, 3.1.4.35
- UniProt
- Q9QYJ6
- Ligands
- D4L, ZN, MG, SO4
- Pockets
- 3 · best druggability 0.74
Structure
x-ray diffraction · resolution 2.35 · 1 distinct chain · 73% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17, 3.1.4.35) | protein | 302 | 73% helix, 0% strand | Q9QYJ6 |
Ligands and binding sites
- D4L · 2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine · ligand · chains A
- ZN · Zinc ion · metal · chains A
- MG · Magnesium ion · metal · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 459 | 0.74 | 0.83 | 50 | MG, D4L |
| 2 | 107 | 0.52 | 0.82 | 18 | empty |
| 3 | 85 | 0.40 | 0.78 | 20 | empty |
Compared structures
- 6K9U · Discovery of PYRAZOLO[1,5-A]PYRIMIDINE derivative as a highly selective PDE10A inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q9QYJ6 · AlphaFold monomer V2.0 prediction for camp and camp-inhibited cgmp 3',5'-cyclic… · a predicted model of the same protein · chain A against A, TM-score 0.99
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q9QYJ6
- Elsewhere: RCSB PDB 6K9U · PDBe 6K9U · UniProt Q9QYJ6
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