MolNFT v1 · #100267 · protein
Crystal structure of PDE10A2 with fragment ZT0143 ((2S)-4-chloro-2,3- dihydro-1,3-benzothiazol-2-amine)
4MSH · Camp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase…: “Crystal structure of PDE10A2 with fragment ZT0143 ((2S)-4-chloro-2,3- dihydro-1,3-benzothiazol-2-amine)”. X-ray diffraction, 2 ligands (2D0, NI), 9 pockets (best…
- PDB
- 4MSH
- Type
- protein
- Length
- 653 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
- 2D0, NI
- Pockets
- 9 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 69% 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 | 328 | 70% 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 | 325 | 69% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 2D0 · 4-chloro-1,3-benzothiazol-2-amine · 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 | 383 | 0.72 | 0.83 | 42 | 2D0, NI |
| 2 | 287 | 0.71 | 0.85 | 40 | NI |
| 3 | 642 | 0.70 | 0.78 | 57 | empty |
| 4 | 90 | 0.51 | 0.83 | 17 | empty |
| 5 | 108 | 0.41 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1106 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4MSH · Crystal Structure of PDE10A2 with fragment ZT0143… · the same entry in another collection · chain B against B, 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 4MSH · PDBe 4MSH · UniProt Q9Y233
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