Structure of PDB 7a8q Chain B Binding Site BS02

Receptor Information
>7a8q 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 IDR4H
InChIInChI=1S/C27H34N6O3/c1-27(2)24(30-33(26(27)34)21-8-6-4-5-7-9-21)20-14-15-22(35-3)23(16-20)36-17-18-10-12-19(13-11-18)25-28-31-32-29-25/h10-16,21,24,30H,4-9,17H2,1-3H3,(H,28,29,31,32)/t24-/m1/s1
InChIKeyQTPLHRMVDWVYKA-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[C@H]4NN(C5CCCCCC5)C(=O)C4(C)C
OpenEye OEToolkits 2.0.7CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccc(cc4)c5[nH]nnn5)OC)C
CACTVS 3.385COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[CH]4NN(C5CCCCCC5)C(=O)C4(C)C
FormulaC27 H34 N6 O3
Name2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
ChEMBL
DrugBank
ZINC
PDB chain7a8q Chain B Residue 508 [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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PDB7a8q hPDE4D2 structure with inhibitor NPD-654
Resolution2.24 Å
Binding residue
(original residue number in PDB)		H160 M273 N321 M357 S368 Q369 F372
Binding residue
(residue number reindexed from 1)		H72 M185 N233 M269 S280 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:7a8q, PDBe:7a8q, PDBj:7a8q
PDBsum7a8q
PubMed
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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