Structure of PDB 5shc Chain D Binding Site BS02

Receptor Information
>5shc 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 IDJDU
InChIInChI=1S/C22H19N5O3/c1-15-19(26-21(30-15)16-6-3-2-4-7-16)9-11-27-10-5-8-18(22(27)29)20(28)25-17-12-23-14-24-13-17/h2-8,10,12-14H,9,11H2,1H3,(H,25,28)
InChIKeyPWKJVHWKTQIQLJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1oc(nc1CCN2C=CC=C(C(=O)Nc3cncnc3)C2=O)c4ccccc4
ACDLabs 12.01O=C(Nc1cncnc1)C1=CC=CN(CCc2nc(oc2C)c2ccccc2)C1=O
OpenEye OEToolkits 2.0.7Cc1c(nc(o1)c2ccccc2)CCN3C=CC=C(C3=O)C(=O)Nc4cncnc4
FormulaC22 H19 N5 O3
Name1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-2-oxo-N-(pyrimidin-5-yl)-1,2-dihydropyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5shc 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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PDB5shc Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.33 Å
Binding residue
(original residue number in PDB)		S677 V678 T685 Y693 F696 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S219 V220 T227 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5shc, PDBe:5shc, PDBj:5shc
PDBsum5shc
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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