Structure of PDB 5sh8 Chain A Binding Site BS01

Receptor Information
>5sh8 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 IDJ9C
InChIInChI=1S/C21H19N7O/c1-14-8-9-18(25-16-11-22-13-23-12-16)20(24-14)21(29)26-19-10-15(2)27-28(19)17-6-4-3-5-7-17/h3-13,25H,1-2H3,(H,26,29)
InChIKeyDDESJCGZXKIHDE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc1cc(C)nn1c1ccccc1
CACTVS 3.385Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc3cc(C)nn3c4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)C(=O)Nc2cc(nn2c3ccccc3)C)Nc4cncnc4
FormulaC21 H19 N7 O
Name6-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sh8 Chain A Residue 801 [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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PDB5sh8 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L635 S677 I692 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L178 S220 I235 M256 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:5sh8, PDBe:5sh8, PDBj:5sh8
PDBsum5sh8
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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