Structure of PDB 1xon Chain A Binding Site BS02

Receptor Information
>1xon Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTF
KIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVF
TDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLA
VGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKT
MVETKKVVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEE
FFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVH
PDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand IDPIL
InChIInChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)
InChIKeyRRRUXBQSQLKHEL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC2CCCC2)C(=O)Nc3c(cncc3Cl)Cl
ACDLabs 10.04Clc3c(NC(=O)c2ccc(OC)c(OC1CCCC1)c2)c(Cl)cnc3
CACTVS 3.341COc1ccc(cc1OC2CCCC2)C(=O)Nc3c(Cl)cncc3Cl
FormulaC18 H18 Cl2 N2 O3
Name3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHOXYBENZAMIDE;
PICLAMILAST
ChEMBLCHEMBL42126
DrugBankDB01791
ZINCZINC000000598965
PDB chain1xon Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xon Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		M273 D318 L319 T333 I336 M337 F340 M357 S368 Q369 F372
Binding residue
(residue number reindexed from 1)		M188 D229 L230 T244 I247 M248 F251 M268 S279 Q280 F283
Annotation score1
Binding affinityMOAD: ic50=0.021nM
PDBbind-CN: -logKd/Ki=10.68,IC50=0.021nM
BindingDB: IC50=21nM
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:1xon, PDBe:1xon, PDBj:1xon
PDBsum1xon
PubMed15576036
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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