Structure of PDB 7w4y Chain B Binding Site BS02

Receptor Information
>7w4y Chain B (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIP
VDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDL
EILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGF
KLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVE
TKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIME
EFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLV
HPDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand ID8GO
InChIInChI=1S/C21H28N2O3/c1-6-23-19-16(8-7-14(4)22-19)18-17(20(23)25)15(11-13(2)3)12-21(5,26-18)9-10-24/h7-8,11,15,24H,6,9-10,12H2,1-5H3/t15-,21+/m1/s1
InChIKeyIOKJCBWLGAJZFW-VFNWGFHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1c2c(ccc(n2)C)C3=C(C1=O)[C@@H](C[C@](O3)(C)CCO)C=C(C)C
OpenEye OEToolkits 2.0.7CCN1c2c(ccc(n2)C)C3=C(C1=O)C(CC(O3)(C)CCO)C=C(C)C
CACTVS 3.385CCN1C(=O)C2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3ccc(C)nc13
CACTVS 3.385CCN1C(=O)C2=C(O[C@@](C)(CCO)C[C@H]2C=C(C)C)c3ccc(C)nc13
FormulaC21 H28 N2 O3
Name(2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
ChEMBLCHEMBL5171560
DrugBank
ZINC
PDB chain7w4y Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7w4y Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis.
Resolution2.10003 Å
Binding residue
(original residue number in PDB)		I336 M357 Q369 F372
Binding residue
(residue number reindexed from 1)		I248 M269 Q281 F284
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:7w4y, PDBe:7w4y, PDBj:7w4y
PDBsum7w4y
PubMed35188767
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

[Back to BioLiP]