Structure of PDB 5shb Chain D Binding Site BS02

Receptor Information
>5shb 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 IDJCJ
InChIInChI=1S/C18H12BrN5O/c19-13-2-1-3-15(12-13)24-16(6-10-21-24)18-17(25)7-11-23(22-18)14-4-8-20-9-5-14/h1-12H
InChIKeyYVZCBIBNWBUADR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4ccncc4
CACTVS 3.385Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4ccncc4
ACDLabs 12.01O=C1C=CN(N=C1c1ccnn1c1cc(Br)ccc1)c1ccncc1
FormulaC18 H12 Br N5 O
Name3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain5shb 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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PDB5shb Crystal Structure of a human phosphodiesterase 10 complex
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H525 L675 I692 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		H67 L217 I234 F238 M255 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5shb, PDBe:5shb, PDBj:5shb
PDBsum5shb
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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