Structure of PDB 5shs Chain C Binding Site BS02

Receptor Information
>5shs Chain C (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 IDJIS
InChIInChI=1S/C20H20N6/c1-4-11-25(12-5-1)19-18-20(22-14-21-19)26(24-23-18)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,14H,1,4-5,11-13H2
InChIKeyVSBRXBZIBAPPKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1CCN(CC1)c2ncnc3n(Cc4cccc5ccccc45)nnc23
ACDLabs 12.01n1cnc2c(nnn2Cc2cccc3ccccc32)c1N1CCCCC1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2Cn3c4c(c(ncn4)N5CCCCC5)nn3
FormulaC20 H20 N6
Name3-[(naphthalen-1-yl)methyl]-7-(piperidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
ChEMBL
DrugBank
ZINCZINC000004745467
PDB chain5shs Chain C 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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PDB5shs Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		F239 M256 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5shs, PDBe:5shs, PDBj:5shs
PDBsum5shs
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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