Structure of PDB 5skn Chain D Binding Site BS02

Receptor Information
>5skn 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 IDKHU
InChIInChI=1S/C21H16FN5O2/c1-14(28)24-15-5-4-6-16(13-15)26-12-10-20(29)21(25-26)19-9-11-23-27(19)18-8-3-2-7-17(18)22/h2-13H,1H3,(H,24,28)
InChIKeyUROQMGYHXBJWAK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(=O)Nc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1ccccc1F
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(=O)Nc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4F
FormulaC21 H16 F N5 O2
NameN-(3-{3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopyridazin-1(4H)-yl}phenyl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain5skn 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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PDB5skn Crystal Structure of a human phosphodiesterase 10 complex
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L675 F696 Q726 F729
Binding residue
(residue number reindexed from 1)		L217 F238 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
View graph for
Biological Process
External links
PDB RCSB:5skn, PDBe:5skn, PDBj:5skn
PDBsum5skn
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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