Research workbench
Co-crystal structure of 2-[2-(5,8-DIMETHYL[1,2,4]TRIAZOLO[1,5- A]PYRAZIN-2-YL)ETHYL]-3-methyl-3H-IMIDAZO[4,5-F]QUINOLINE (compound 39) with PDE10A
Analyse Co-crystal structure of 2-[2-(5,8-DIMETHYL[1,2,4]TRIAZOLO[1,5… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4YS7
- Type
- protein
- Length
- 639 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
- 4GK, ZN, MG
- Pockets
- 8 · best druggability 0.73
Structure
x-ray diffraction · 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 | 322 | 71% 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 | 317 | 70% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 4GK · 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline · 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
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 581 | 0.73 | 0.80 | 63 | MG, 4GK |
| 2 | 703 | 0.71 | 0.78 | 58 | empty |
| 3 | 389 | 0.71 | 0.82 | 45 | MG, 4GK |
| 4 | 53 | 0.57 | 0.91 | 20 | empty |
| 5 | 72 | 0.43 | 0.80 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 691 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4YS7 · Co-crystal structure of 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-meth… · 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 4YS7 · PDBe 4YS7 · UniProt Q9Y233
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