Structure of PDB 1y2k Chain B Binding Site BS02

Receptor Information
>1y2k Chain B (length=322) 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
MVETKKVVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEE
FFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVH
PDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand ID7DE
InChIInChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
InChIKeyMSYGAHOHLUJIKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C
ACDLabs 10.04[O-][N+](=O)c1cccc(c1)n2nc(c(c2C)C(=O)OCC)C
FormulaC14 H15 N3 O4
Name3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
ChEMBLCHEMBL1230564
DrugBankDB01959
ZINCZINC000000027048
PDB chain1y2k Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1y2k A family of phosphodiesterase inhibitors discovered by cocrystallography and scaffold-based drug design
Resolution1.36 Å
Binding residue
(original residue number in PDB)		Y159 M273 D318 L319 W332 T333 I336 Q369 F372
Binding residue
(residue number reindexed from 1)		Y74 M188 D229 L230 W243 T244 I247 Q280 F283
Annotation score1
Binding affinityMOAD: ic50=0.021uM
BindingDB: IC50=21nM
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:1y2k, PDBe:1y2k, PDBj:1y2k
PDBsum1y2k
PubMed15685167
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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