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Discovery of novel inhibitors of PDE10A

Analyse Discovery of novel inhibitors of PDE10A in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
3HQY
Type
protein
Length
305 residues
Chains
1
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
Q9QYJ6
Ligands
PF6, ZN, MG, SO4
Pockets
3 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 72% helix, 0% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACamp and camp-inhibited cgmp 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17, 3.1.4.35)protein30572% helix, 0% strandQ9QYJ6

Ligands and binding sites

  • PF6 · 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline · ligand · chains A
  • ZN · Zinc ion · metal · chains A
  • MG · Magnesium ion · metal · chains A
  • SO4 · Sulfate ion · ion · 2 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
14690.730.8251MG, PF6
21330.540.8130empty
3680.330.7615empty

Compared structures

  • 3HQY · Discovery of novel inhibitors of PDE10A · the same entry in another collection · chain A against A, TM-score 1.00
  • Q9QYJ6 · AlphaFold monomer V2.0 prediction for camp and camp-inhibited cgmp 3',5'-cyclic… · a predicted model of the same protein · chain A against A, TM-score 0.99

Analyse

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