Structure of PDB 1y2h Chain B Binding Site BS02

Receptor Information
>1y2h Chain B (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRIS
SDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDL
EILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGF
KLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVE
TKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIME
EFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLV
QPDAQDILDTLEDNRNWYQSMIP
Ligand information
Ligand ID6DE
InChIInChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3
InChIKeyXQCKNCFQOJFQFK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1ccccc1n2nc(c(c2C)C(=O)OCC)C
CACTVS 3.341CCOC(=O)c1c(C)nn(c1C)c2ccccc2Cl
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(nn(c1C)c2ccccc2Cl)C
FormulaC14 H15 Cl N2 O2
Name1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
ChEMBLCHEMBL519827
DrugBankDB03807
ZINCZINC000012503927
PDB chain1y2h Chain B Residue 102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1y2h A family of phosphodiesterase inhibitors discovered by cocrystallography and scaffold-based drug design
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y233 H234 M347 N395 I410 F414 Q443 F446
Binding residue
(residue number reindexed from 1)		Y71 H72 M185 N233 I248 F252 Q281 F284
Annotation score1
Binding affinityMOAD: ic50=0.056uM
BindingDB: IC50=56nM
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:1y2h, PDBe:1y2h, PDBj:1y2h
PDBsum1y2h
PubMed15685167
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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