Structure of PDB 5shl Chain C Binding Site BS02

Receptor Information
>5shl Chain C (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 C 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 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

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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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