Research workbench
Crystal structure of the catalytic domain of PDE10A complexed with 1- (2-fluoro-4-(1H-pyrazol-1-YL)PHENYL)-5-methoxy-3-(1-phenyl-1H- pyrazol-5-YL)PYRIDAZIN-4(1H)-one
Analyse Crystal structure of the catalytic domain of PDE10A complexed with 1… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3WYM
- Type
- protein
- Length
- 630 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
- 3K9, MG, ZN
- Pockets
- 7 · 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, 3.1.4.35) | protein | 315 | 72% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 3K9 · 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 422 | 0.74 | 0.83 | 46 | MG, 3K9 |
| 2 | 786 | 0.73 | 0.78 | 66 | empty |
| 3 | 604 | 0.73 | 0.80 | 58 | MG, 3K9 |
| 4 | 51 | 0.57 | 0.91 | 19 | empty |
| 5 | 84 | 0.40 | 0.78 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 866 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3WYM · Crystal structure of the catalytic domain of PDE10A complexed with… · 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 3WYM · PDBe 3WYM · UniProt Q9Y233
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.