Structure of PDB 3wyl Chain A Binding Site BS02

Receptor Information
>3wyl 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 ID3KB
InChIInChI=1S/C21H15F3N4O2/c1-30-18-13-27(16-9-5-6-14(12-16)21(22,23)24)26-19(20(18)29)17-10-11-25-28(17)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyGZYJHHIEGNWBCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(ccc1)N4N=C(c3ccnn3c2ccccc2)C(=O)C(OC)=C4
CACTVS 3.385
OpenEye OEToolkits 1.7.6		COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4cccc(c4)C(F)(F)F
FormulaC21 H15 F3 N4 O2
Name5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
ChEMBL
DrugBank
ZINCZINC000114005866
PDB chain3wyl Chain A Residue 1003 [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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PDB3wyl 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.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		L625 L665 I682 Y683 F686 M703 Q716 F719
Binding residue
(residue number reindexed from 1)		L181 L221 I238 Y239 F242 M259 Q272 F275
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.85,IC50=1.4nM
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:3wyl, PDBe:3wyl, PDBj:3wyl
PDBsum3wyl
PubMed25384088
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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