Structure of PDB 5u7k Chain A Binding Site BS02

Receptor Information
>5u7k Chain A (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDM
NFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLE
LTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVM
ERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRI
FKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELI
YKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQD
LFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand ID7Y1
InChIInChI=1S/C20H22N6O/c1-4-10-27-18-13-21-12-17-23-24-20(26(17)18)16-11-22-25(3)19(16)15-8-6-14(5-2)7-9-15/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyYAJLDHWTJDUIRD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n12c(nnc1cncc2OCCC)c3cnn(C)c3c4ccc(cc4)CC
OpenEye OEToolkits 2.0.6CCCOc1cncc2n1c(nn2)c3cnn(c3c4ccc(cc4)CC)C
CACTVS 3.385CCCOc1cncc2nnc(n12)c3cnn(C)c3c4ccc(CC)cc4
FormulaC20 H22 N6 O
Name3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine
ChEMBLCHEMBL4085594
DrugBank
ZINC
PDB chain5u7k 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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PDB5u7k Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		L770 T805 D808 L809 I826 F830 Q859 F862
Binding residue
(residue number reindexed from 1)		L194 T229 D232 L233 I250 F254 Q283 F286
Annotation score1
Binding affinityMOAD: ic50=7.1nM
PDBbind-CN: -logKd/Ki=8.15,IC50=7.1nM
BindingDB: IC50=7.1nM
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
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Biological Process
External links
PDB RCSB:5u7k, PDBe:5u7k, PDBj:5u7k
PDBsum5u7k
PubMed28574706
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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