Structure of PDB 3wyk Chain B Binding Site BS02

Receptor Information
>3wyk Chain B (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 B 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)		L665 I682 F686 M703 Q716 F719
Binding residue
(residue number reindexed from 1)		L221 I238 F242 M259 Q272 F275
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

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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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