MolNFT v1 · #86613 · protein
Discovery of a potent, selective and orally active PDE10A inhibitor for the treatment of schizophrenia
4BBX · Camp and camp-inhibited cgmp 3', 5'-cyclic…: “Discovery of a potent, selective and orally active PDE10A inhibitor for the treatment of schizophrenia”. X-ray diffraction, 3 ligands (LKF, ZN, MG), 8 pockets (best druggability 0.73).…
- PDB
- 4BBX
- Type
- protein
- Length
- 624 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
- LKF, ZN, MG
- Pockets
- 8 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 73% 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 | 312 | 73% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- LKF · 4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine · 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
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 617 | 0.73 | 0.80 | 58 | LKF, MG |
| 2 | 399 | 0.71 | 0.82 | 45 | LKF, MG |
| 3 | 613 | 0.69 | 0.78 | 51 | empty |
| 4 | 105 | 0.56 | 0.84 | 25 | empty |
| 5 | 103 | 0.39 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 748 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4BBX · Discovery of a potent, selective and orally active PDE10A inhibitor for the treatment of… · 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 4BBX · PDBe 4BBX · UniProt Q9Y233
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