Structure of PDB 7abd Chain A Binding Site BS02

Receptor Information
>7abd 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 IDRLW
InChIInChI=1S/C17H22N2O3/c1-17(2)15(18-19-16(17)20)11-8-9-13(21-3)14(10-11)22-12-6-4-5-7-12/h8-10,12H,4-7H2,1-3H3,(H,19,20)
InChIKeyOEXHNVPDHFPXCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC2CCCC2)C3=NNC(=O)C3(C)C
OpenEye OEToolkits 2.0.7CC1(C(=NNC1=O)c2ccc(c(c2)OC3CCCC3)OC)C
FormulaC17 H22 N2 O3
Name3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one
ChEMBLCHEMBL2171659
DrugBank
ZINCZINC000095553078
PDB chain7abd Chain A Residue 510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7abd hPDE4D2 structure with inhibitor NPD-768
Resolution2.41 Å
Binding residue
(original residue number in PDB)		M273 I336 M337 F340 Q369 F372
Binding residue
(residue number reindexed from 1)		M192 I255 M256 F259 Q288 F291
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:7abd, PDBe:7abd, PDBj:7abd
PDBsum7abd
PubMed
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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