Structure of PDB 1y2e Chain A Binding Site BS02

Receptor Information
>1y2e Chain A (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 ID5DE
InChIInChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
InChIKeyFIEYZIRYXYDMSK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2
ACDLabs 10.04O=C(OCC)c2c(nn(c1ccc(N)cc1)c2C)C
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(nn(c1C)c2ccc(cc2)N)C
FormulaC14 H17 N3 O2
Name1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
ChEMBLCHEMBL1230397
DrugBankDB03183
ZINCZINC000000109947
PDB chain1y2e Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1y2e A family of phosphodiesterase inhibitors discovered by cocrystallography and scaffold-based drug design
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y159 M273 L319 N321 W332 T333 I336 M357 Q369 F372
Binding residue
(residue number reindexed from 1)		Y74 M188 L234 N236 W247 T248 I251 M272 Q284 F287
Annotation score1
Binding affinityMOAD: ic50=0.16uM
PDBbind-CN: -logKd/Ki=6.80,IC50=0.16uM
BindingDB: IC50=160nM
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:1y2e, PDBe:1y2e, PDBj:1y2e
PDBsum1y2e
PubMed15685167
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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