Structure of PDB 5sh5 Chain A Binding Site BS02

Receptor Information
>5sh5 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 IDJ6I
InChIInChI=1S/C16H15N3O/c17-10-13-15(20-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-16(13)18/h2,4-6,8-9,11H,1,3,7H2,(H2,18,19)/t11-/m1/s1
InChIKeyQSUVASQKOYGTCC-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc2ccccc2c(O[CH]3CCCC=C3)c1C#N
ACDLabs 12.01N#Cc1c(OC2C=CCCC2)c2ccccc2nc1N
CACTVS 3.385Nc1nc2ccccc2c(O[C@H]3CCCC=C3)c1C#N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c(c(n2)N)C#N)OC3CCCC=C3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c(c(n2)N)C#N)O[C@H]3CCCC=C3
FormulaC16 H15 N3 O
Name2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain5sh5 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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PDB5sh5 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I692 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		I235 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5sh5, PDBe:5sh5, PDBj:5sh5
PDBsum5sh5
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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