MolNFT v1 · #112535 · protein
PDE10 complexed with 4-isopropoxy-2-(2-(3-(4-methoxyphenyl)-4-oxo-3,4- dihydroquinazolin-2-YL)ETHYL)ISOINDOLINE-1,3-dione
4ZO5 · Camp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase…: “PDE10 complexed with 4-isopropoxy-2-(2-(3-(4-methoxyphenyl)-4-oxo-3,4…”. X-ray diffraction, 4 ligands (4PX, 4Q0, ZN), 5 pockets (best druggability 0.81). MolNFT v1…
- PDB
- 4ZO5
- Type
- protein
- Length
- 646 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
- 4PX, 4Q0, ZN, MG
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 72% 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 | 323 | 72% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 4PX · 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione · ligand · chains A, B
- 4Q0 · 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione · ligand · chains 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
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 814 | 0.81 | 0.84 | 77 | MG, 4PX |
| 2 | 520 | 0.73 | 0.81 | 63 | MG, 4Q0 |
| 3 | 154 | 0.59 | 0.83 | 29 | empty |
| 4 | 97 | 0.42 | 0.78 | 22 | empty |
| 5 | 67 | 0.32 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 414 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4ZO5 · PDE10 complexed with 4-isopropoxy-2-(2-(3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2… · 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 4ZO5 · PDBe 4ZO5 · UniProt Q9Y233
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