Structure of PDB 3iak Chain A Binding Site BS02

Receptor Information
>3iak Chain A (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKT
FKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAV
FTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHL
AVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLK
TMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTD
RIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETW
ADLVHPDAQDILDTLEDNREWYQST
Ligand information
Ligand IDEV1
InChIInChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
InChIKeyXQYZDYMELSJDRZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1OC)Cc3nccc2cc(OC)c(OC)cc23)C
OpenEye OEToolkits 1.6.1COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC
CACTVS 3.352COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
FormulaC20 H21 N O4
Name1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE;
Papaverine
ChEMBLCHEMBL19224
DrugBankDB01113
ZINCZINC000000056555
PDB chain3iak Chain A Residue 415 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3iak Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y159 M273 M357 Q369 F372
Binding residue
(residue number reindexed from 1)		Y75 M189 M273 Q285 F288
Annotation score1
Binding affinityBindingDB: IC50=1400nM
Enzymatic activity
Enzyme Commision number 3.1.4.53: 3',5'-cyclic-AMP 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:3iak, PDBe:3iak, PDBj:3iak
PDBsum3iak
PubMed
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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