Structure of PDB 4wn1 Chain A Binding Site BS02

Receptor Information
>4wn1 Chain A (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHR
SCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHT
LFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHF
SQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLE
EMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEF
WAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILP
PTEPLLKACRDNLSQWEKVIRGEE
Ligand information
Ligand ID3SJ
InChIInChI=1S/C26H22N4O2/c1-29-15-20(10-14-26(29)31)22-16-30(2)28-25(22)17-32-21-11-7-19(8-12-21)24-13-9-18-5-3-4-6-23(18)27-24/h3-16H,17H2,1-2H3
InChIKeyIQTLAXYGYBJURZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5=CN(C)C(=O)C=C5
OpenEye OEToolkits 1.9.2Cn1cc(c(n1)COc2ccc(cc2)c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C
ACDLabs 12.01O=C5C=CC(c1cn(nc1COc4ccc(c2nc3c(cc2)cccc3)cc4)C)=CN5C
FormulaC26 H22 N4 O2
Name1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
ChEMBL
DrugBank
ZINCZINC000203745766
PDB chain4wn1 Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wn1 Synthesis, SAR study, and biological evaluation of novel quinoline derivatives as phosphodiesterase 10A inhibitors with reduced CYP3A4 inhibition.
Resolution3.13 Å
Binding residue
(original residue number in PDB)		Y524 L635 L675 Y693 F696 M713 E721 V722 Q726 F729
Binding residue
(residue number reindexed from 1)		Y78 L189 L229 Y247 F250 M267 E275 V276 Q280 F283
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.29,IC50=5.1nM
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
View graph for
Biological Process
External links
PDB RCSB:4wn1, PDBe:4wn1, PDBj:4wn1
PDBsum4wn1
PubMed25515954
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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