Structure of PDB 4xy2 Chain A Binding Site BS02

Receptor Information
>4xy2 Chain A (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHR
SCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHT
LFTDLERKGLLIACLCHDLDHRGFSNSYSTSTMEQHHFSQTVSILQLEGH
NIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNN
QSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGI
QPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDN
LSQWEKVIRGEE
Ligand information
Ligand ID490
InChIInChI=1S/C25H23N5O2/c1-28-13-18(9-12-24(28)31)21-14-30(3)27-22(21)15-32-19-10-7-17(8-11-19)20-5-4-6-23-25(20)26-16-29(23)2/h4-14,16H,15H2,1-3H3
InChIKeyNFDOFMKFLYRKFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C5C=CC(c1cn(nc1COc4ccc(c3cccc2n(cnc23)C)cc4)C)=CN5C
CACTVS 3.385Cn1cc(c(COc2ccc(cc2)c3cccc4n(C)cnc34)n1)C5=CN(C)C(=O)C=C5
OpenEye OEToolkits 1.9.2Cn1cc(c(n1)COc2ccc(cc2)c3cccc4c3ncn4C)C5=CN(C(=O)C=C5)C
FormulaC25 H23 N5 O2
Name1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
ChEMBL
DrugBank
ZINCZINC000203732071
PDB chain4xy2 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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PDB4xy2 Addressing phototoxicity observed in a novel series of biaryl derivatives: Discovery of potent, selective and orally active phosphodiesterase 10A inhibitor ASP9436
Resolution2.03 Å
Binding residue
(original residue number in PDB)		L635 I692 Y693 F696 P712 M713 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L177 I234 Y235 F238 P254 M255 V264 G267 Q268 F271
Annotation score1
Binding affinityMOAD: ic50=8nM
PDBbind-CN: -logKd/Ki=8.10,IC50=8nM
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:4xy2, PDBe:4xy2, PDBj:4xy2
PDBsum4xy2
PubMed25960322
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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