Structure of PDB 7a9v Chain C Binding Site BS02

Receptor Information
>7a9v Chain C (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFK
IPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFT
DLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAV
GFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTM
VETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRI
MEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWAD
LVHPDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand IDR5Z
InChIInChI=1S/C27H34N2O3/c1-27(2)25(28-29(26(27)30)22-13-9-4-5-10-14-22)21-15-16-23(31-3)24(19-21)32-18-17-20-11-7-6-8-12-20/h6-8,11-12,15-19,22,25,28H,4-5,9-10,13-14H2,1-3H3/b18-17+/t25-/m1/s1
InChIKeyBLCIWONGZBCOBH-NUOQETRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC=Cc2ccccc2)[CH]3NN(C4CCCCCC4)C(=O)C3(C)C
CACTVS 3.385COc1ccc(cc1O\C=C\c2ccccc2)[C@H]3NN(C4CCCCCC4)C(=O)C3(C)C
OpenEye OEToolkits 2.0.7CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC=Cc4ccccc4)OC)C
OpenEye OEToolkits 2.0.7CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)O/C=C/c4ccccc4)OC)C
FormulaC27 H34 N2 O3
Name1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one;
2-cycloheptyl-5-[4-methoxy-3-[(~{E})-2-phenylethenoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
ChEMBL
DrugBank
ZINC
PDB chain7a9v Chain C Residue 509 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7a9v hPDE4D2 structure with inhibitor NPD-635
Resolution2.17 Å
Binding residue
(original residue number in PDB)		H160 M273 I336 M357 S368 Q369 F372
Binding residue
(residue number reindexed from 1)		H74 M187 I250 M271 S282 Q283 F286
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
View graph for
Biological Process
External links
PDB RCSB:7a9v, PDBe:7a9v, PDBj:7a9v
PDBsum7a9v
PubMed
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

[Back to BioLiP]