Structure of PDB 8w4r Chain A Binding Site BS01

Receptor Information
>8w4r Chain A (length=323) 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
VHPDAQDILDTLEDNREWYQSTI
Ligand information
Ligand IDAJR
InChIInChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
InChIKeyNQVIIUBWMBHLOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCO)cc1
OpenEye OEToolkits 2.0.6CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)OC)N(CCO)CCO
ACDLabs 12.01n2c(N(CCO)CCO)nc1c(ncn1C(C)C)c2NCc3ccc(cc3)OC
FormulaC20 H28 N6 O3
Name2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)
ChEMBLCHEMBL80713
DrugBank
ZINCZINC000001487345
PDB chain8w4r Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8w4r Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		H160 M273 I336 M337 F340 M357 S368 Q369 F372
Binding residue
(residue number reindexed from 1)		H73 M186 I249 M250 F253 M270 S281 Q282 F285
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8w4r, PDBe:8w4r, PDBj:8w4r
PDBsum8w4r
PubMed37918035
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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