Research workbench
2-[2-(4-phenyl-1H-imidazol-2-YL)ETHYL]QUINOXALINE (sunovion compound 14) co-crystallized with PDE10A
Analyse 2-[2-(4-phenyl-1H-imidazol-2-YL)ETHYL]QUINOXALINE (sunovion compound 14)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4YQH
- Type
- protein
- Length
- 642 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
- 4F7, ZN, MG
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 73% 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 | 321 | 73% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 4F7 · 2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 636 | 0.73 | 0.80 | 66 | MG, 4F7 |
| 2 | 419 | 0.72 | 0.83 | 52 | MG, 4F7 |
| 3 | 674 | 0.69 | 0.77 | 61 | empty |
| 4 | 98 | 0.38 | 0.75 | 17 | empty |
| 5 | 78 | 0.36 | 0.77 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 712 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4YQH · 2-[2-(4-Phenyl-1H-imidazol-2-yl)ethyl]quinoxaline (Sunovion Compound 14) co-crystallized… · 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 4YQH · PDBe 4YQH · UniProt Q9Y233
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