Research workbench
Crystal structure of PDE10A2 with fragment ZT0120 (7-chloroquinolin-4- ol)
Analyse Crystal structure of PDE10A2 with fragment ZT0120 (7-chloroquinolin-4- ol) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4MRW
- Type
- protein
- Length
- 654 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
- MRW, NI
- Pockets
- 8 · best druggability 0.71
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 | 330 | 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 | 324 | 69% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- MRW · 7-chloroquinolin-4-ol · 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
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 | 323 | 0.71 | 0.84 | 37 | NI |
| 2 | 366 | 0.71 | 0.83 | 41 | MRW, NI |
| 3 | 623 | 0.69 | 0.77 | 65 | empty |
| 4 | 55 | 0.56 | 0.90 | 19 | empty |
| 5 | 88 | 0.47 | 0.81 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1077 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4MRW · Crystal structure of PDE10A2 with fragment ZT0120 (7-chloroquinolin-4-ol) · 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 4MRW · PDBe 4MRW · UniProt Q9Y233
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