MolNFT v1 · #91405 · protein
Potent and selective phosphodiesterase 10A inhibitors
4FCB · Camp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase…: “Potent and selective phosphodiesterase 10A inhibitors”. X-ray diffraction, 3 ligands (0T7, ZN, MG), 8 pockets (best druggability 0.73). MolNFT v1 #91405 on GenesisL1: 3D…
- PDB
- 4FCB
- Type
- protein
- Length
- 632 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
- 0T7, ZN, MG
- Pockets
- 8 · best druggability 0.73
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 | 71% 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 | 310 | 70% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 0T7 · 3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline · 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
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 620 | 0.73 | 0.80 | 69 | MG, 0T7 |
| 2 | 428 | 0.71 | 0.82 | 46 | MG, 0T7 |
| 3 | 672 | 0.70 | 0.78 | 49 | empty |
| 4 | 60 | 0.55 | 0.88 | 17 | empty |
| 5 | 80 | 0.35 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 823 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4FCB · Potent and Selective Phosphodiesterase 10A 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 4FCB · PDBe 4FCB · UniProt Q9Y233
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