Research workbench
Triazoloquinazolines as a novel class of phosphodiesterase 10A (PDE10A) inhibitors, part 2, lead-optimisation.
Analyse Triazoloquinazolines as a novel class of phosphodiesterase 10A (PDE10A)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2Y0J
- Type
- protein
- Length
- 628 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp and camp-inhibited cgmp 3', 5'-cyclic phosphodiesterase 10A
- EC
- 3.1.4.17
- UniProt
- Q9Y233
- Ligands
- AXC, ZN, MG
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 72% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Camp and camp-inhibited cgmp 3', 5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) | protein | 314 | 72% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- AXC · 5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline · ligand · 2 copies · chains A, B
- 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
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 750 | 0.74 | 0.79 | 83 | AXC, MG |
| 2 | 444 | 0.71 | 0.81 | 52 | AXC, MG |
| 3 | 563 | 0.66 | 0.77 | 46 | empty |
| 4 | 97 | 0.52 | 0.83 | 21 | empty |
| 5 | 86 | 0.37 | 0.76 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 697 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 2Y0J · Triazoloquinazolines as a novel class of phosphodiesterase 10A (PDE10A) inhibitors, part… · 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 2Y0J · PDBe 2Y0J · UniProt Q9Y233
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