Structure of PDB 5u7i Chain A Binding Site BS01

Receptor Information
>5u7i Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNF
INNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELT
NYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMER
HHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFK
DLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYK
EFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLF
PKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand ID7XS
InChIInChI=1S/C20H25N5O2/c1-13(2)9-17-18-19(24(3)23-17)21-12-22-20(18)25-10-16(11-25)27-15-7-5-14(26-4)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3
InChIKeyDGEVGQKNMPFAGC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N2(CC(Oc1ccc(OC)cc1)C2)c4ncnc3c4c(CC(C)C)nn3C
OpenEye OEToolkits 2.0.6CC(C)Cc1c2c(ncnc2N3CC(C3)Oc4ccc(cc4)OC)n(n1)C
CACTVS 3.385COc1ccc(OC2CN(C2)c3ncnc4n(C)nc(CC(C)C)c34)cc1
FormulaC20 H25 N5 O2
Name4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
ChEMBLCHEMBL4095252
DrugBank
ZINC
PDB chain5u7i Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5u7i Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y655 H656 Q812 I826 Q859 F862 I866
Binding residue
(residue number reindexed from 1)		Y77 H78 Q234 I248 Q281 F284 I288
Annotation score1
Binding affinityMOAD: ic50=66.6nM
PDBbind-CN: -logKd/Ki=7.18,IC50=66.6nM
BindingDB: IC50=67nM
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide 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
View graph for
Biological Process
External links
PDB RCSB:5u7i, PDBe:5u7i, PDBj:5u7i
PDBsum5u7i
PubMed28574706
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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