Structure of PDB 5siw Chain A Binding Site BS02

Receptor Information
>5siw Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEK
LCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLL
IACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEG
HNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLN
NQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGEE
Ligand information
Ligand IDJTX
InChIInChI=1S/C16H19F3N8/c1-10-20-9-11(16(17,18)19)14-21-12(23-27(10)14)5-6-13-22-15(24-25(13)2)26-7-3-4-8-26/h9H,3-8H2,1-2H3
InChIKeyQFPMZHXWGQCPET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cnc(C)n2nc(nc12)CCc1nc(nn1C)N1CCCC1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)ncc(c3n2)C(F)(F)F)N4CCCC4
FormulaC16 H19 F3 N8
Name(4S)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine
ChEMBL
DrugBank
ZINC
PDB chain5siw Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5siw Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.13 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 P712 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I235 Y236 F239 P255 M256 E264 G268 Q269 F272
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase.
Gene Ontology
Molecular Function
GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0007165 signal transduction

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5siw, PDBe:5siw, PDBj:5siw
PDBsum5siw
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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