MolNFT v1 · #78900 · protein
Highly potent, selective, and orally active phosphodiestarase 10A inhibitors
3SN7 · Camp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase…: “Highly potent, selective, and orally active phosphodiestarase 10A inhibitors”. X-ray diffraction, 4 ligands (540, ZN, MG), 7 pockets (best druggability 0.72). MolNFT v1…
- PDB
- 3SN7
- Type
- protein
- Length
- 632 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
- 540, ZN, MG, CL
- Pockets
- 7 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 71% 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 | 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 | 310 | 70% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 540 · 8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1,5-a]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
- CL · Chloride ion · ion · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 408 | 0.72 | 0.83 | 43 | 540, MG |
| 2 | 542 | 0.70 | 0.79 | 51 | 540, MG |
| 3 | 662 | 0.69 | 0.77 | 46 | empty |
| 4 | 82 | 0.36 | 0.76 | 18 | empty |
| 5 | 74 | 0.32 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 780 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3SN7 · Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors · 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 3SN7 · PDBe 3SN7 · UniProt Q9Y233
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