MolNFT v1 · #93853 · protein
Crystal structure of PDE10A with a biaryl ether inhibitor (1-(1-(3-(4- (BENZO[D]THIAZOL-2-YLAMINO)PHENOXY)PYRAZIN-2-YL)PIPERIDIN-4-yl) ethanol)
4HF4 · Camp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase…: “Crystal structure of PDE10A with a biaryl ether inhibitor (1-(1-(3-(4…”. X-ray diffraction, 3 ligands (15H, ZN, SO4), 7 pockets (best druggability 0.72). MolNFT v1…
- PDB
- 4HF4
- Type
- protein
- Length
- 626 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
- 15H, ZN, SO4
- Pockets
- 7 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 72% 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 | 318 | 72% 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 | 308 | 73% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 15H · (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 15 copies · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 455 | 0.72 | 0.82 | 52 | ZN, 15H |
| 2 | 409 | 0.71 | 0.82 | 45 | ZN, 15H |
| 3 | 252 | 0.60 | 0.80 | 37 | empty |
| 4 | 91 | 0.55 | 0.85 | 19 | empty |
| 5 | 132 | 0.52 | 0.81 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 586 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4HF4 · Crystal Structure of PDE10A with a biaryl ether inhibitor… · 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 4HF4 · PDBe 4HF4 · UniProt Q9Y233
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