Structure of PDB 5skn Chain C Binding Site BS02

Receptor Information
>5skn Chain C (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEK
LCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLL
IACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEG
HNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLN
NQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGEE
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 C Residue 804 [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)		L635 L675 I692 F696 Q726 F729
Binding residue
(residue number reindexed from 1)		L178 L218 I235 F239 Q269 F272
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: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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