Structure of PDB 3i8v Chain A Binding Site BS02

Receptor Information
>3i8v Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMNIPRFGVKTDQEELLAQELENLNKWGLNIFCVSDYAGGRSLTCIMYMI
FQERDLLKKFRIPVDTMVTYMLTLEDHYHADVAYHNSLHAADVLQSTHVL
LATPALDAVFTDLEILAALFAAAIHDVDHPGVSNQFLINTNSELALMYND
ESVLENHHLAVGFKLLQEDNCDIFQNLSKRQRQSLRKMVIDMVLATDMSK
HMTLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLRNMVHCADLSNPTKP
LELYRQWTDRIMAEFFQQGDRERERGMEISPMCDKHTASVEKSQVGFIDY
IVHPLWETWADLVHPDAQEILDTLEDNRDWYYSAI
Ligand information
Ligand ID0MO
InChIInChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1
InChIKeyPDMUULPVBYQBBK-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCCCOc1cc(C[CH]2CNC(=O)N2)ccc1OC
CACTVS 3.352CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC
ACDLabs 11.02O=C1NCC(N1)Cc2cc(OCCCC)c(OC)cc2
OpenEye OEToolkits 1.7.0CCCCOc1cc(ccc1OC)CC2CNC(=O)N2
OpenEye OEToolkits 1.7.0CCCCOc1cc(ccc1OC)C[C@@H]2CNC(=O)N2
FormulaC15 H22 N2 O3
Name(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one;
4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
ChEMBLCHEMBL1229585
DrugBankDB06842
ZINCZINC000002011308
PDB chain3i8v Chain A Residue 1 [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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PDB3i8v Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
Resolution2.25 Å
Binding residue
(original residue number in PDB)		M485 T545 I548 M549 F552 M569 Q581 F584
Binding residue
(residue number reindexed from 1)		M198 T258 I261 M262 F265 M282 Q294 F297
Annotation score1
Binding affinityBindingDB: IC50=4300nM,EC50=3300nM
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:3i8v, PDBe:3i8v, PDBj:3i8v
PDBsum3i8v
PubMed
UniProtP27815|PDE4A_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4A (Gene Name=PDE4A)

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