Structure of PDB 6imi Chain A Binding Site BS03

Receptor Information
>6imi Chain A (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFK
IPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFT
DLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAV
GFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTM
VETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRI
MEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWAD
LVHPDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand IDAH6
InChIInChI=1S/C13H17NO3/c1-3-17-13-6-10-4-5-14(9-15)8-11(10)7-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyARDPDBIUWVOVEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1cc2c(cc1OC)CN(CC2)C=O
CACTVS 3.385CCOc1cc2CCN(Cc2cc1OC)C=O
ACDLabs 12.01c2c1CN(CCc1cc(c2OC)OCC)C=O
FormulaC13 H17 N O3
Name6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
ChEMBLCHEMBL4525913
DrugBank
ZINC
PDB chain6imi Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6imi Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		N321 T333 I336 Q369 F372
Binding residue
(residue number reindexed from 1)		N235 T247 I250 Q283 F286
Annotation score1
Binding affinityMOAD: ic50=26.1uM
PDBbind-CN: -logKd/Ki=4.58,IC50=26.1uM
BindingDB: IC50=26100nM
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:6imi, PDBe:6imi, PDBj:6imi
PDBsum6imi
PubMed31099559
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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