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BioLiP

Structure of PDB 3d3p Chain A Binding Site BS02

Receptor Information
>3d3p Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQ
ERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLS
TPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDES
VLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHM
SLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLE
LYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIV
HPLWETWADLVQPDAQDILDTLEDNRNWYQAMIPQA
Ligand information
Ligand ID20A
InChIInChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)
InChIKeyQZGJNFBMYYEFGM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCc1ccccc1)c2c(c3c(nc2)n(nc3)CC)NC4CCOCC4
OpenEye OEToolkits 1.5.0CCn1c2c(cn1)c(c(cn2)C(=O)NCc3ccccc3)NC4CCOCC4
CACTVS 3.341CCn1ncc2c(NC3CCOCC3)c(cnc12)C(=O)NCc4ccccc4
FormulaC21 H25 N5 O2
Name1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide;
N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
ChEMBLCHEMBL521203
DrugBankDB06909
ZINCZINC000042878481
PDB chain3d3p Chain A Residue 505 [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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PDB3d3p Pyrazolopyridines as a novel structural class of potent and selective PDE4 inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		M347 L393 N395 T407 I410 F414 M431 Q443 F446
Binding residue
(residue number reindexed from 1)		M196 L242 N244 T256 I259 F263 M280 Q292 F295
Annotation score1
Binding affinityMOAD: ic50=3.1nM
PDBbind-CN: -logKd/Ki=8.50,IC50=3.16nM
BindingDB: IC50=3.16nM
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:3d3p, PDBe:3d3p, PDBj:3d3p
PDBsum3d3p
PubMed18539455
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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