Structure of PDB 8k4h Chain A Binding Site BS02

Receptor Information
>8k4h 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 IDR75
InChIInChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
InChIKeyWHQCHUCQKNIQEC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)Br
CACTVS 3.385CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
FormulaC17 H12 Br2 O3
Name[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone;
Benzbromarone
ChEMBLCHEMBL388590
DrugBankDB12319
ZINCZINC000000608205
PDB chain8k4h Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k4h Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H160 M273 D318 L319 F340 M357 F372
Binding residue
(residue number reindexed from 1)		H75 M188 D233 L234 F255 M272 F287
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:8k4h, PDBe:8k4h, PDBj:8k4h
PDBsum8k4h
PubMed37918035
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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