MolNFT v1 · #102957 · protein
Crystal structure of PDE10A with IMIDAZO[4,5-B]PYRIDINES as potent and selective inhibitors
4P1R · Camp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase…: “Crystal structure of PDE10A with IMIDAZO[4,5-B]PYRIDINES as potent and selective inhibitors”. X-ray diffraction, 3 ligands (2KR, ZN, SO4), 7 pockets (best druggability…
- PDB
- 4P1R
- Type
- protein
- Length
- 626 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
- 2KR, ZN, SO4
- Pockets
- 7 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 72% 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 | 318 | 72% 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 | 308 | 72% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 2KR · N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 26 copies · chains A, B
- GOL · Glycerol · additive · 8 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 459 | 0.73 | 0.82 | 47 | ZN, SO4, 2KR |
| 2 | 471 | 0.71 | 0.81 | 51 | ZN, SO4, 2KR |
| 3 | 253 | 0.60 | 0.80 | 40 | SO4 |
| 4 | 111 | 0.57 | 0.85 | 21 | empty |
| 5 | 134 | 0.55 | 0.82 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 564 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4P1R · Crystal Structure of PDE10A with Imidazo[4,5-b]pyridines as Potent and Selective… · 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 4P1R · PDBe 4P1R · UniProt Q9Y233
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.