MolNFT v1 · #81156 · protein
Discovery of orally active pyrazoloquinoline as a potent PDE10 inhibitor for the management of schizophrenia
3UI7 · Camp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase…: “Discovery of orally active pyrazoloquinoline as a potent PDE10 inhibitor for the management of schizophrenia”. X-ray diffraction, 3 ligands (C1L, MG, ZN), 6 pockets…
- PDB
- 3UI7
- 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
- C1L, MG, ZN
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 73% 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 | 315 | 75% 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 | 315 | 71% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- C1L · 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline · 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
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 701 | 0.75 | 0.80 | 64 | C1L, MG |
| 2 | 414 | 0.72 | 0.82 | 39 | C1L, MG |
| 3 | 642 | 0.69 | 0.77 | 58 | empty |
| 4 | 102 | 0.40 | 0.76 | 19 | empty |
| 5 | 52 | 0.32 | 0.77 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 857 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3UI7 · Discovery of orally active pyrazoloquinoline as a potent PDE10 inhibitor for the… · 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 3UI7 · PDBe 3UI7 · UniProt Q9Y233
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