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BioLiP

Structure of PDB 1y2c Chain B Binding Site BS02

Receptor Information
>1y2c Chain B (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTF
KIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVF
TDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLA
VGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKT
MVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDR
IMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWA
DLVHPDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand ID3DE
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1
InChIKeyBUIZDUYEIRRDAV-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCC)c2c([nH+]n(c1ccccc1)c2C)C
OpenEye OEToolkits 1.5.0CCOC(=O)c1c([nH+]n(c1C)c2ccccc2)C
CACTVS 3.341CCOC(=O)c1c(C)[nH+]n(c1C)c2ccccc2
FormulaC14 H17 N2 O2
Name3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
ChEMBL
DrugBankDB07051
ZINC
PDB chain1y2c Chain B Residue 1003 [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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PDB1y2c A family of phosphodiesterase inhibitors discovered by cocrystallography and scaffold-based drug design
Resolution1.67 Å
Binding residue
(original residue number in PDB)		Y159 M273 W332 T333 I336 M357 Q369 F372
Binding residue
(residue number reindexed from 1)		Y74 M188 W247 T248 I251 M272 Q284 F287
Annotation score1
Binding affinityMOAD: ic50=0.27uM
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:1y2c, PDBe:1y2c, PDBj:1y2c
PDBsum1y2c
PubMed15685167
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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