Structure of PDB 5sh3 Chain D Binding Site BS02

Receptor Information
>5sh3 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 IDJ2L
InChIInChI=1S/C18H25N7O2S/c1-12-13(2)25-17(19-12)15(28(4,26)27)11-14(21-25)7-8-16-20-18(22-23(16)3)24-9-5-6-10-24/h11H,5-10H2,1-4H3
InChIKeyWXWZEOMYBKHZCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)S(=O)(=O)C)C
CACTVS 3.385Cn1nc(nc1CCc2cc(c3nc(C)c(C)n3n2)[S](C)(=O)=O)N4CCCC4
ACDLabs 12.01Cn1nc(nc1CCc1cc(c2nc(C)c(C)n2n1)S(C)(=O)=O)N1CCCC1
FormulaC18 H25 N7 O2 S
Name(4S)-8-(methanesulfonyl)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine
ChEMBL
DrugBank
ZINC
PDB chain5sh3 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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PDB5sh3 Crystal Structure of a human phosphodiesterase 10 complex
Resolution1.98 Å
Binding residue
(original residue number in PDB)		L675 I692 Y693 F696 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L217 I234 Y235 F238 M255 E263 V264 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5sh3, PDBe:5sh3, PDBj:5sh3
PDBsum5sh3
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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