Structure of PDB 3wym Chain A Binding Site BS02

Receptor Information
>3wym 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 ID3K9
InChIInChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3
InChIKeyKVHRYLNQDWXAGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc2cc(n1nccc1)ccc2N5N=C(c4ccnn4c3ccccc3)C(=O)C(OC)=C5
CACTVS 3.385
OpenEye OEToolkits 1.7.6		COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)n5cccn5
FormulaC23 H17 F N6 O2
Name1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
ChEMBLCHEMBL3989972
DrugBankDB14774
ZINCZINC000114005494
PDB chain3wym 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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PDB3wym 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.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H515 L625 L665 Y683 F686 M703 Q716 F719
Binding residue
(residue number reindexed from 1)		H71 L181 L221 Y239 F242 M259 Q272 F275
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.52,IC50=0.30nM
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:3wym, PDBe:3wym, PDBj:3wym
PDBsum3wym
PubMed25384088
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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