Structure of PDB 5sjc Chain A Binding Site BS02

Receptor Information
>5sjc Chain A (length=315) 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
NLSQWEKVIRGEETA
Ligand information
Ligand IDK0R
InChIInChI=1S/C18H15ClN6O/c1-11-15(19)16(24(2)23-11)17(26)21-14-8-9-25-10-13(20-18(25)22-14)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,21,22,26)
InChIKeyGWSNRQDCTSDALC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1c(C(=O)Nc2ccn3cc(nc3n2)c2ccccc2)n(C)nc1C
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)Cl
CACTVS 3.385Cn1nc(C)c(Cl)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
FormulaC18 H15 Cl N6 O
Name4-chloro-1,3-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sjc Chain A Residue 805 [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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PDB5sjc Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.08 Å
Binding residue
(original residue number in PDB)		I692 Y693 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I235 Y236 M256 E264 G268 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5sjc, PDBe:5sjc, PDBj:5sjc
PDBsum5sjc
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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