MolNFT v1 · #152496 · protein
Crystal structure of PDE10 in complex with inhibitor af-399/14387019
6IJH · Camp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase…: “Crystal structure of PDE10 in complex with inhibitor af-399/14387019”. X-ray diffraction, 3 ligands (AEO, ZN, MG), 7 pockets (best druggability 0.72). MolNFT v1 #152496…
- PDB
- 6IJH
- Type
- protein
- Length
- 644 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
- AEO, ZN, MG
- Pockets
- 7 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 71% 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 | 322 | 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 | 322 | 71% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- AEO · 2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione · 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
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 426 | 0.72 | 0.82 | 48 | MG, AEO |
| 2 | 749 | 0.71 | 0.77 | 59 | empty |
| 3 | 564 | 0.71 | 0.80 | 55 | MG, AEO |
| 4 | 53 | 0.55 | 0.90 | 20 | empty |
| 5 | 89 | 0.39 | 0.77 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 819 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6IJH · Crystal structure of PDE10 in complex with inhibitor AF-399/14387019 · 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 6IJH · PDBe 6IJH · UniProt Q9Y233
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