Structure of PDB 5shl Chain A Binding Site BS02

Receptor Information
>5shl 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 IDJHI
InChIInChI=1S/C12H15ClN4/c1-8-9(2)17-12(14-8)10(7-11(13)15-17)16-5-3-4-6-16/h7H,3-6H2,1-2H3
InChIKeyUBRPLBRZNLYVJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc2n(nc(Cl)cc2N3CCCC3)c1C
ACDLabs 12.01Cc1c(C)nc2c(cc(Cl)nn12)N1CCCC1
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)c(cc(n2)Cl)N3CCCC3)C
FormulaC12 H15 Cl N4
Name(4R)-6-chloro-2,3-dimethyl-8-(pyrrolidin-1-yl)imidazo[1,2-b]pyridazine
ChEMBL
DrugBank
ZINC
PDB chain5shl Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5shl Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.35 Å
Binding residue
(original residue number in PDB)		I692 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		I235 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:5shl, PDBe:5shl, PDBj:5shl
PDBsum5shl
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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