Research workbench
Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors
Analyse Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6MSA
- Type
- protein
- Length
- 651 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.06
- Source
- Homo sapiens
- Molecule
- cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- EC
- 3.1.4.17, 3.1.4.35
- UniProt
- Q9Y233
- Ligands
- JY4, ZN, MG
- Pockets
- 9 · best druggability 0.71
Structure
x-ray diffraction · resolution 2.06 · 2 distinct chains · 70% 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 | 328 | 70% helix, 0% strand | Q9Y233 |
| B | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17, 3.1.4.35) | protein | 323 | 70% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- JY4 · 7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]cinnoline · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 428 | 0.71 | 0.82 | 45 | MG, JY4 |
| 2 | 302 | 0.71 | 0.85 | 39 | MG |
| 3 | 639 | 0.70 | 0.78 | 63 | empty |
| 4 | 97 | 0.55 | 0.85 | 18 | empty |
| 5 | 110 | 0.53 | 0.83 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 1149 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6MSA · Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
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 Q9Y233
- Elsewhere: RCSB PDB 6MSA · PDBe 6MSA · UniProt Q9Y233
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