Structure of PDB 3wyk Chain A Binding Site BS02

Receptor Information
>3wyk Chain A (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFE
LEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERK
GLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQ
LEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSL
NLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMK
KLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKA
CRDNLSQWEKVIRGE
Ligand information
Ligand ID3KG
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)14-5-4-8-16(13-14)26-12-10-18(28)19(25-26)17-9-11-24-27(17)15-6-2-1-3-7-15/h1-13H
InChIKeyYGKPLXQSJLTMCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1)N4N=C(c3ccnn3c2ccccc2)C(=O)C=C4
FormulaC20 H13 F3 N4 O
Name3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
ChEMBL
DrugBank
ZINCZINC000114006401
PDB chain3wyk Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wyk Discovery of 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a highly potent, selective, and orally active phosphodiesterase 10A (PDE10A) inhibitor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L625 I682 F686 M703 Q716 F719
Binding residue
(residue number reindexed from 1)		L181 I238 F242 M259 Q272 F275
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.64,IC50=23nM
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:3wyk, PDBe:3wyk, PDBj:3wyk
PDBsum3wyk
PubMed25384088
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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