Structure of PDB 6fe7 Chain A Binding Site BS02

Receptor Information
>6fe7 Chain A (length=330) 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
ETWADLVHPDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand IDD62
InChIInChI=1S/C27H30N6O3S/c1-35-21-8-7-16(15-22(21)36-2)23-18-5-3-4-6-19(18)26(34)33(31-23)17-9-12-32(13-10-17)24-20-11-14-37-25(20)30-27(28)29-24/h3-4,7-8,11,14-15,17-19H,5-6,9-10,12-13H2,1-2H3,(H2,28,29,30)/t18-,19+/m0/s1
InChIKeyVRSCGUCAJHMOSB-RBUKOAKNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[CH]6CC=CC[CH]26
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6ccsc6nc(n5)N
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccsc6nc(n5)N
CACTVS 3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[C@@H]6CC=CC[C@H]26
FormulaC27 H30 N6 O3 S
Name(4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
ChEMBLCHEMBL4460623
DrugBank
ZINC
PDB chain6fe7 Chain A Residue 520 [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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PDB6fe7 hPDE4D2 structure with inhibitor NPD-356
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M273 N321 I336 P356 M357 Q369 G371 F372 I376
Binding residue
(residue number reindexed from 1)		M192 N240 I255 P275 M276 Q288 G290 F291 I295
Annotation score1
Binding affinityBindingDB: Ki=0.354813nM
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:6fe7, PDBe:6fe7, PDBj:6fe7
PDBsum6fe7
PubMed
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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