MolNFT v1 · #108946 · protein
Crystal structure of PDE10A in complex with 1-methyl-5-(1-methyl-3- {[4-(quinolin-2-YL)PHENOXY]METHYL}-1H-pyrazol-4-YL)PYRIDIN-2(1H)-one
4WN1 · Camp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase…: “Crystal structure of PDE10A in complex with 1-methyl-5-(1-methyl-3…”. X-ray diffraction, 3 ligands (3SJ, ZN, MG), 7 pockets (best druggability 0.75). MolNFT v1 #108946…
- PDB
- 4WN1
- Type
- protein
- Length
- 648 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
- 3SJ, ZN, MG
- Pockets
- 7 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 66% 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 | 324 | 66% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 3SJ · 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one · ligand · chains A
- 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 675 | 0.75 | 0.80 | 60 | MG, 3SJ |
| 2 | 490 | 0.74 | 0.82 | 47 | MG |
| 3 | 747 | 0.71 | 0.77 | 67 | empty |
| 4 | 96 | 0.38 | 0.76 | 16 | empty |
| 5 | 78 | 0.36 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 814 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4WN1 · Crystal structure of PDE10A in complex with 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phen… · 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 4WN1 · PDBe 4WN1 · UniProt Q9Y233
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