Research workbench
Identification and structural characterization of PDE10 fragment inhibitors
Analyse Identification and structural characterization of PDE10 fragment inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4AJF
- Type
- protein
- Length
- 651 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
- F03, ZN, MG
- Pockets
- 9 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 69% 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 | 327 | 71% helix, 0% strand | Q9Y233 |
| D | Camp and camp-inhibited cgmp 3', 5'-cyclic phosphodiesterase 10A (EC 3.1.4.17, 3.1.4.35) | protein | 324 | 67% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- F03 · N-(4-oxo-3H-quinazolin-2-yl)acetamide · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A, D
- MG · Magnesium ion · metal · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 332 | 0.73 | 0.85 | 41 | MG |
| 2 | 414 | 0.71 | 0.82 | 45 | MG, F03 |
| 3 | 719 | 0.70 | 0.77 | 56 | empty |
| 4 | 58 | 0.59 | 0.91 | 21 | empty |
| 5 | 92 | 0.48 | 0.81 | 20 | empty |
Interfaces
1 interface between chains.
- A–D · 1109 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4AJF · Identification and structural characterization of PDE10 fragment 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 4AJF · PDBe 4AJF · UniProt Q9Y233
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