Structure of PDB 5shu Chain B Binding Site BS02

Receptor Information
>5shu Chain B (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEET
Ligand information
Ligand IDJIY
InChIInChI=1S/C18H20N4OS/c1-10-8-20-16(11(2)17(10)23-3)9-24-18-21-14-6-12-4-5-19-13(12)7-15(14)22-18/h6-8,19H,4-5,9H2,1-3H3,(H,21,22)
InChIKeyWJZVXHZGDYMISX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnc(c(c1OC)C)CSc2[nH]c3cc4c(cc3n2)NCC4
ACDLabs 12.01Cc1c(OC)c(C)cnc1CSc1nc2cc3NCCc3cc2[NH]1
CACTVS 3.385COc1c(C)cnc(CSc2[nH]c3cc4CCNc4cc3n2)c1C
FormulaC18 H20 N4 O S
Name2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-tetrahydroimidazo[4,5-f]indole
ChEMBL
DrugBank
ZINC
PDB chain5shu Chain B 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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PDB5shu Crystal Structure of a human phosphodiesterase 10 complex
Resolution1.98 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 P712 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I236 Y237 F240 P256 M257 G269 Q270 F273
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:5shu, PDBe:5shu, PDBj:5shu
PDBsum5shu
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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