Structure of PDB 4ogb Chain A Binding Site BS01

Receptor Information
>4ogb Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLL
KTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALE
AVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENH
HLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLAD
LKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQW
TDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWE
TWADLVHPDAQDILDTLEDNREWYQSTI
Ligand information
Ligand ID2SR
InChIInChI=1S/C23H26O5/c1-14-10-17(16-4-5-20(25-2)22(12-16)26-3)23-18(11-14)19(24)13-21(28-23)15-6-8-27-9-7-15/h4-5,10-13,15,21,24H,6-9H2,1-3H3/t21-/m0/s1
InChIKeyRVKGQUJUMMUCKA-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)c2cc(C)cc3C(=C[CH](Oc23)C4CCOCC4)O
OpenEye OEToolkits 1.7.6Cc1cc(c2c(c1)C(=C[C@H](O2)C3CCOCC3)O)c4ccc(c(c4)OC)OC
CACTVS 3.385COc1ccc(cc1OC)c2cc(C)cc3C(=C[C@H](Oc23)C4CCOCC4)O
ACDLabs 12.01O3c2c(c1ccc(OC)c(OC)c1)cc(cc2C(O)=CC3C4CCOCC4)C
OpenEye OEToolkits 1.7.6Cc1cc(c2c(c1)C(=CC(O2)C3CCOCC3)O)c4ccc(c(c4)OC)OC
FormulaC23 H26 O5
Name(2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol
ChEMBL
DrugBank
ZINCZINC000222801689
PDB chain4ogb 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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PDB4ogb The PDE inhibition profile of LY294002 and tetrahydropyranyl analogues reveals a chromone motif for the development of PDE inhibitors
Resolution2.032 Å
Binding residue
(original residue number in PDB)		H160 M273 L319 M357 F372 I376
Binding residue
(residue number reindexed from 1)		H78 M191 L237 M275 F290 I294
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:4ogb, PDBe:4ogb, PDBj:4ogb
PDBsum4ogb
PubMed
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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