Research workbench
Crystal structure of PDE10A in complex with 2-methyl-5-[2-([1,2, 4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL)ET HYL]PYRAZOLO[1,5-A]PYRIMIDIN-7-ol
Analyse Crystal structure of PDE10A in complex with 2-methyl-5-[2-([1,2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5XUI
- Type
- protein
- Length
- 644 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, 3.1.4.35
- UniProt
- Q9Y233
- Ligands
- 8G3, ZN, MG
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 71% 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, 3.1.4.35) | protein | 322 | 71% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 8G3 · 2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl) ethyl]pyrazolo[1,5-a]pyrimidin-7-ol · 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
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 773 | 0.75 | 0.80 | 71 | 8G3 |
| 2 | 748 | 0.73 | 0.78 | 61 | empty |
| 3 | 411 | 0.72 | 0.82 | 44 | MG |
| 4 | 97 | 0.42 | 0.77 | 17 | empty |
| 5 | 104 | 0.42 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 797 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 5XUI · Crystal structure of PDE10A in complex with 2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin… · 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 5XUI · PDBe 5XUI · UniProt Q9Y233
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.