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BioLiP

Structure of PDB 3ecn Chain B Binding Site BS01

Receptor Information
>3ecn Chain B (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDVPPRIARAMENEEYWDFDIFELEAATHNRPLIYLGLKMFARFGICEFL
HCSESTLRSWLQIIEANYHSSNPYHNSTHSADVLHATAYFLSKERIKETL
DPIDEVAALIAATIHDVDHPGRTNSFLCNAGSELAILYNDTAVLESHHAA
LAFQLTTGDDKCNIFKNMERNDYRTLRQGIIDMVLATEMTKHFEHVNKFV
NSINKPLATLEENGETDKNQEVINTMLRTPENRTLIKRMLIKCADVSNPC
RPLQYCIEWAARISEEYFSQTDEEKQQGLPVVMPVFDRNTCSIPKSQISF
IDYFITDMFDAWDAFVDLPDLMQHLDNNFKYWKGLDEM
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 chain3ecn Chain B Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ecn Kinetic and structural studies of phosphodiesterase-8A and implication on the inhibitor selectivity
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M670 Y748 Q778 F781 F785
Binding residue
(residue number reindexed from 1)		M189 Y267 Q297 F300 F304
Annotation score1
Binding affinityMOAD: ic50=698uM
BindingDB: IC50=700000nM
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:3ecn, PDBe:3ecn, PDBj:3ecn
PDBsum3ecn
PubMed18983167
UniProtO60658|PDE8A_HUMAN High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (Gene Name=PDE8A)

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