Structure of PDB 5sh4 Chain D Binding Site BS02

Receptor Information
>5sh4 Chain D (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKL
CRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLI
ACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGH
NIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNN
QSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGI
QPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDN
LSQWEKVIRG
Ligand information
Ligand IDJ4I
InChIInChI=1S/C18H19N3O3S/c1-9-10(2)17(22-4)11(3)19-14(9)7-25-18-20-12-5-15-16(24-8-23-15)6-13(12)21-18/h5-6H,7-8H2,1-4H3,(H,20,21)
InChIKeyWCDJVYBGDYQGOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1c(C)c(OC)c(C)nc1CSc1[NH]c2cc3OCOc3cc2n1
OpenEye OEToolkits 2.0.7Cc1c(c(c(nc1CSc2[nH]c3cc4c(cc3n2)OCO4)C)OC)C
CACTVS 3.385COc1c(C)nc(CSc2[nH]c3cc4OCOc4cc3n2)c(C)c1C
FormulaC18 H19 N3 O3 S
Name6-{[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methyl]sulfanyl}-2H,5H-[1,3]dioxolo[4,5-f]benzimidazole
ChEMBL
DrugBank
ZINC
PDB chain5sh4 Chain D 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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PDB5sh4 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.22 Å
Binding residue
(original residue number in PDB)		L675 I692 Y693 F696 P712 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L217 I234 Y235 F238 P254 M255 E263 G267 Q268 F271
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:5sh4, PDBe:5sh4, PDBj:5sh4
PDBsum5sh4
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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