Structure of PDB 6imo Chain A Binding Site BS03

Receptor Information
>6imo Chain A (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKI
PVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTD
LEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVG
FKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMV
ETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIM
EEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADL
VHPDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand IDAJL
InChIInChI=1S/C21H22N2O3/c1-25-20-10-14-7-8-23(13-24)19(17(14)11-21(20)26-2)9-15-12-22-18-6-4-3-5-16(15)18/h3-6,10-13,19,22H,7-9H2,1-2H3/t19-/m0/s1
InChIKeyKJLYODHJNMBXRK-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)C(N(CC2)C=O)Cc3c[nH]c4c3cccc4
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)Cc3c[nH]c4c3cccc4
CACTVS 3.385COc1cc2CCN(C=O)[C@@H](Cc3c[nH]c4ccccc34)c2cc1OC
ACDLabs 12.01c2c1C(N(CCc1cc(c2OC)OC)C=O)Cc3cnc4ccccc34
CACTVS 3.385COc1cc2CCN(C=O)[CH](Cc3c[nH]c4ccccc34)c2cc1OC
FormulaC21 H22 N2 O3
Name(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
ChEMBLCHEMBL4466435
DrugBank
ZINC
PDB chain6imo 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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PDB6imo Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		Y159 I336 M357 Q369 F372
Binding residue
(residue number reindexed from 1)		Y72 I249 M270 Q282 F285
Annotation score1
Binding affinityMOAD: ic50=0.65uM
PDBbind-CN: -logKd/Ki=6.19,IC50=0.65uM
BindingDB: IC50=650nM
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:6imo, PDBe:6imo, PDBj:6imo
PDBsum6imo
PubMed31099559
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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