MolNFT v1 · #157228 · protein
Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors
6MSC · Camp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase…: “Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors”. X-ray diffraction, 3 ligands (JY7, ZN, MG), 7 pockets (best druggability 0.72). MolNFT v1…
- PDB
- 6MSC
- Type
- protein
- Length
- 645 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
- JY7, ZN, MG
- 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 | 73% 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 | 323 | 70% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- JY7 · 8-fluoro-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)-3H-pyrazolo[3,4-c]cinnoline · 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
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 | 408 | 0.72 | 0.83 | 41 | MG, JY7 |
| 2 | 604 | 0.72 | 0.80 | 51 | MG, JY7 |
| 3 | 701 | 0.70 | 0.77 | 61 | empty |
| 4 | 54 | 0.56 | 0.90 | 18 | empty |
| 5 | 93 | 0.38 | 0.76 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 736 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6MSC · Novel, potent, selective and brain penetrant phosphodiesterase 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 6MSC · PDBe 6MSC · UniProt Q9Y233
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