Structure of PDB 5sjp Chain D Binding Site BS02

Receptor Information
>5sjp 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 IDK6O
InChIInChI=1S/C19H23N7O4S/c1-4-30-19(29)24-18(31)23-14-9-12(8-11(2)21-14)22-16(27)15-13(10-20-25(15)3)17(28)26-6-5-7-26/h8-10H,4-7H2,1-3H3,(H3,21,22,23,24,27,29,31)
InChIKeyUHLROZKZSVFHAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)NC(=S)Nc1cc(cc(n1)C)NC(=O)c2c(cnn2C)C(=O)N3CCC3
CACTVS 3.385CCOC(=O)NC(=S)Nc1cc(NC(=O)c2n(C)ncc2C(=O)N3CCC3)cc(C)n1
ACDLabs 12.01O=C(c1cnn(C)c1C(=O)Nc1cc(C)nc(NC(=S)NC(=O)OCC)c1)N1CCC1
FormulaC19 H23 N7 O4 S
Nameethyl [(4-{[4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carbonyl]amino}-6-methylpyridin-2-yl)carbamothioyl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain5sjp 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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PDB5sjp Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H525 I692 M713 G725 F729
Binding residue
(residue number reindexed from 1)		H67 I234 M255 G267 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5sjp, PDBe:5sjp, PDBj:5sjp
PDBsum5sjp
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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