Structure of PDB 6fta Chain A Binding Site BS02

Receptor Information
>6fta Chain A (length=329) 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
TWADLVHPDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand IDE6N
InChIInChI=1S/C34H37N7O6/c1-45-27-10-6-3-7-23(27)21-47-29-19-22(11-12-28(29)46-2)33-25-8-4-5-9-26(25)34(42)39(37-33)24-15-17-38(18-16-24)31-14-13-30-35-20-32(41(43)44)40(30)36-31/h3,6-7,10-14,19-20,24-26H,4-5,8-9,15-18,21H2,1-2H3/t25-,26-/m0/s1
InChIKeyZKCRNRMMYMOGBM-UIOOFZCWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C3CCCC4)C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O-]
CACTVS 3.385COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[C@H]7CCCC[C@H]37
CACTVS 3.385COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[CH]7CCCC[CH]37
OpenEye OEToolkits 2.0.6COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)[C@@H]4[C@@H]3CCCC4)C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O-]
FormulaC34 H37 N7 O6
Name(4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one
ChEMBL
DrugBank
ZINC
PDB chain6fta Chain A Residue 510 [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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PDB6fta hPDE4D2 structure with inhibitor NPD-3098
Resolution2.34 Å
Binding residue
(original residue number in PDB)		M273 D318 L319 I336 F340 P356 M357 Q369 G371 F372
Binding residue
(residue number reindexed from 1)		M191 D236 L237 I254 F258 P274 M275 Q287 G289 F290
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:6fta, PDBe:6fta, PDBj:6fta
PDBsum6fta
PubMed
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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