Structure of PDB 6akr Chain B Binding Site BS02

Receptor Information
>6akr Chain B (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDL
LKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPAL
EAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLEN
HHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLA
DLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQ
WTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLW
ETWADLVHPDAQDILDTLEDNREWYQSTI
Ligand information
Ligand IDA0O
InChIInChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
InChIKeyMBRLOUHOWLUMFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2C=CC(=O)Oc2c1CC=C(C)C
OpenEye OEToolkits 2.0.6CC(=CCc1c(ccc2c1OC(=O)C=C2)OC)C
FormulaC15 H16 O3
Name7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
ChEMBLCHEMBL52229
DrugBank
ZINCZINC000000000566
PDB chain6akr Chain B Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6akr Airway relaxation mechanisms and structural basis of osthole for improving lung function in asthma.
Resolution2.326 Å
Binding residue
(original residue number in PDB)		Y397 N559 T571 I574 M595 Q607 F610
Binding residue
(residue number reindexed from 1)		Y78 N240 T252 I255 M276 Q288 F291
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:6akr, PDBe:6akr, PDBj:6akr
PDBsum6akr
PubMed33234690
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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