Structure of PDB 1xm4 Chain A Binding Site BS02

Receptor Information
>1xm4 Chain A (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRIS
SDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDL
EILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGF
KLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVE
TKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIME
EFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLV
QPDAQDILDTLEDNRNWYQSMIP
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 chain1xm4 Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xm4 Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		H234 M347 D392 L393 T407 I410 F414 S442 Q443 F446
Binding residue
(residue number reindexed from 1)		H72 M185 D230 L231 T245 I248 F252 S280 Q281 F284
Annotation score1
Binding affinityMOAD: ic50=0.041nM
PDBbind-CN: -logKd/Ki=10.39,IC50=0.041nM
BindingDB: IC50=1nM,Ki=1.5nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1xm4, PDBe:1xm4, PDBj:1xm4
PDBsum1xm4
PubMed15576036
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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