Structure of PDB 5shj Chain D Binding Site BS02

Receptor Information
>5shj Chain D (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFEL
EKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKG
LLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQL
EGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLN
LNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKK
LGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKAC
RDNLSQWEKVIRG
Ligand information
Ligand IDJGI
InChIInChI=1S/C22H21N5O3/c1-26-19(18(14-23-26)22(30)27-11-6-12-27)21(29)25-17-10-5-7-15(13-17)20(28)24-16-8-3-2-4-9-16/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyORIOARJXMHWHKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4
ACDLabs 12.01O=C(c1cnn(C)c1C(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1)N1CCC1
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4
FormulaC22 H21 N5 O3
Name4-(azetidine-1-carbonyl)-1-methyl-N-[3-(phenylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5shj 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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PDB5shj Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H525 F639 I692 Y693 M713 F729
Binding residue
(residue number reindexed from 1)		H70 F184 I237 Y238 M258 F274
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:5shj, PDBe:5shj, PDBj:5shj
PDBsum5shj
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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