Structure of PDB 6iag Chain B Binding Site BS02

Receptor Information
>6iag Chain B (length=324) 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
HPDAQDILDTLEDNREWYQSTIPQ
Ligand information
Ligand IDE3Q
InChIInChI=1S/C27H34N2O4/c1-27(2)25(28-29(26(27)30)21-12-7-5-6-8-13-21)19-15-16-23(32-4)24(17-19)33-18-20-11-9-10-14-22(20)31-3/h9-11,14-17,21H,5-8,12-13,18H2,1-4H3
InChIKeyKQFIOHKLWWEPIB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C
OpenEye OEToolkits 2.0.6CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccccc4OC)OC)C
FormulaC27 H34 N2 O4
Name1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-4,4-dimethyl-4,5-dihydro- 1H-pyrazol-5-one
ChEMBL
DrugBank
ZINC
PDB chain6iag Chain B Residue 509 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6iag hPDE4D2 structure with inhibitor NPD-637
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H160 M273 I336 F340 M357 Q369 F372
Binding residue
(residue number reindexed from 1)		H72 M185 I248 F252 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
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Biological Process
External links
PDB RCSB:6iag, PDBe:6iag, PDBj:6iag
PDBsum6iag
PubMed
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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