Structure of PDB 1zkn Chain A Binding Site BS02

Receptor Information
>1zkn Chain A (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQE
RDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLST
PALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSV
LENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMN
LLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQL
YRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVH
PLWETWADLVHPDAQDILDTLEDNREWYQSTIPQ
Ligand information
Ligand IDIBM
InChIInChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyAPIXJSLKIYYUKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CN1c2c(nc[nH]2)C(=O)N(C1=O)C
CACTVS 3.341CC(C)CN1C(=O)N(C)C(=O)c2nc[nH]c12
ACDLabs 10.04O=C2c1ncnc1N(C(=O)N2C)CC(C)C
FormulaC10 H14 N4 O2
Name3-ISOBUTYL-1-METHYLXANTHINE
ChEMBLCHEMBL275084
DrugBankDB07954
ZINCZINC000003861807
PDB chain1zkn Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zkn Crystal Structures of Phosphodiesterases 4 and 5 in Complex with Inhibitor 3-Isobutyl-1-Methylxanthine Suggest a Conformation Determinant of Inhibitor Selectivity
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I336 F340 M357 F372
Binding residue
(residue number reindexed from 1)		I258 F262 M279 F294
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.51,IC50=31uM
BindingDB: IC50=31000nM
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:1zkn, PDBe:1zkn, PDBj:1zkn
PDBsum1zkn
PubMed14668322
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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