MolNFT v1 · #98853 · protein
Crystal structure of PDE10A2 with fragment ZT462
4LM2 · Camp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase…: “Crystal structure of PDE10A2 with fragment ZT462”. X-ray diffraction, 2 ligands (8ZE, NI), 10 pockets (best druggability 0.72). MolNFT v1 #98853 on GenesisL1: 3D…
- PDB
- 4LM2
- Type
- protein
- Length
- 657 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
- 8ZE, NI
- Pockets
- 10 · 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 | 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 | 327 | 68% helix, 0% strand | Q9Y233 |
Ligands and binding sites
- 8ZE · 2,3-dihydro-1,4-benzodioxin-6-ylmethanol · 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
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 341 | 0.72 | 0.84 | 45 | NI |
| 2 | 409 | 0.72 | 0.82 | 45 | 8ZE, NI |
| 3 | 623 | 0.67 | 0.76 | 54 | empty |
| 4 | 67 | 0.63 | 0.92 | 21 | empty |
| 5 | 52 | 0.62 | 0.94 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1086 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4LM2 · Crystal structure of PDE10A2 with fragment ZT462 · 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 4LM2 · PDBe 4LM2 · UniProt Q9Y233
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