Structure of PDB 8k4c Chain A Binding Site BS01

Receptor Information
>8k4c Chain A (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTF
KIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVF
TDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLA
VGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKT
MVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDR
IMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWA
DLVHPDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand IDVIC
InChIInChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3
InChIKeyZOWYFYXTIWQBEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1OCC)Cc2c3cc(c(cc3ccn2)OCC)OCC
FormulaC24 H29 N O4
Name1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline
ChEMBLCHEMBL1555736
DrugBank
ZINCZINC000000608359
PDB chain8k4c Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k4c Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M273 F340 M357 Q369 F372 I376
Binding residue
(residue number reindexed from 1)		M188 F255 M272 Q284 F287 I291
Annotation score1
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:8k4c, PDBe:8k4c, PDBj:8k4c
PDBsum8k4c
PubMed37918035
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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