MolNFT v1 · #98835 · protein
Crystal structure of PDE10A2 with fragment ZT214
4LLJ · Camp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase…: “Crystal structure of PDE10A2 with fragment ZT214”. X-ray diffraction, 2 ligands (1XN, NI), 9 pockets (best druggability 0.72). MolNFT v1 #98835 on GenesisL1: 3D…
- PDB
- 4LLJ
- Type
- protein
- Length
- 651 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
- 1XN, NI
- Pockets
- 9 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 70% 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 | 329 | 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 | 68% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 1XN · 2H-isoindole-1,3-diamine · ligand · chains A
- NI · Nickel (II) ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 408 | 0.72 | 0.83 | 42 | 1XN, NI |
| 2 | 317 | 0.70 | 0.84 | 40 | NI |
| 3 | 652 | 0.70 | 0.78 | 63 | empty |
| 4 | 92 | 0.57 | 0.86 | 24 | empty |
| 5 | 86 | 0.46 | 0.81 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1063 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4LLJ · Crystal structure of PDE10A2 with fragment ZT214 · 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 4LLJ · PDBe 4LLJ · UniProt Q9Y233
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