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Structure of PDB 3o57 Chain A Binding Site BS02

Receptor Information
>3o57 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 IDZG2
InChIInChI=1S/C29H34N6O3/c1-2-35-28-22(19-31-35)27(32-21-10-14-37-15-11-21)23(18-30-28)29-33-24(17-26(36)34-12-6-7-13-34)25(38-29)16-20-8-4-3-5-9-20/h3-5,8-9,18-19,21H,2,6-7,10-17H2,1H3,(H,30,32)
InChIKeyXOLUUYCIKUMYDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1CCCC1)Cc2nc(oc2Cc3ccccc3)c4c(c5c(nc4)n(nc5)CC)NC6CCOCC6
OpenEye OEToolkits 1.7.0CCn1c2c(cn1)c(c(cn2)c3nc(c(o3)Cc4ccccc4)CC(=O)N5CCCC5)NC6CCOCC6
CACTVS 3.370CCn1ncc2c(NC3CCOCC3)c(cnc12)c4oc(Cc5ccccc5)c(CC(=O)N6CCCC6)n4
FormulaC29 H34 N6 O3
Name5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine
ChEMBL
DrugBank
ZINCZINC000098209663
PDB chain3o57 Chain A Residue 506 [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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PDB3o57 Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M347 L393 T407 I410 M431 Q443 G445 F446
Binding residue
(residue number reindexed from 1)		M196 L242 T256 I259 M280 Q292 G294 F295
Annotation score1
Binding affinityMOAD: ic50=79.4pM
PDBbind-CN: -logKd/Ki=10.10,IC50=79.4pM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3o57, PDBe:3o57, PDBj:3o57
PDBsum3o57
PubMed20732811
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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