Research workbench
PDE10 complexed with 6-chloro-2-cyclopropyl-N-[(2,4-dimethylthiazol-5- YL)METHYL]-5-methyl-pyrimidin-4-amine
Analyse PDE10 complexed with 6-chloro-2-cyclopropyl-N-[(2,4-dimethylthiazol-5… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5C2A
- Type
- protein
- Length
- 646 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
- 4Y2, ZN, MG
- Pockets
- 5 · best druggability 0.81
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 | 323 | 72% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 4Y2 · 6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine · 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
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 775 | 0.81 | 0.84 | 80 | MG, 4Y2 |
| 2 | 397 | 0.71 | 0.82 | 43 | MG, 4Y2 |
| 3 | 95 | 0.41 | 0.77 | 21 | empty |
| 4 | 105 | 0.39 | 0.75 | 22 | empty |
| 5 | 56 | 0.29 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 465 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5C2A · PDE10 complexed with 6-chloro-2-cyclopropyl-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl… · 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 5C2A · PDBe 5C2A · UniProt Q9Y233
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