Structure of PDB 5tza Chain A Binding Site BS01

Receptor Information
>5tza Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAMDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQD
MNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNL
ELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSV
MERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLR
IFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAEL
IYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQ
DLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand ID7OG
InChIInChI=1S/C22H21N5O/c1-15-11-20(27-22(25-15)23-14-24-27)19-7-4-10-26(13-19)21(28)18-9-8-16-5-2-3-6-17(16)12-18/h2-3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1H3/t19-/m0/s1
InChIKeyTXIOKRWXRUIBEA-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc([CH]2CCCN(C2)C(=O)c3ccc4ccccc4c3)n5ncnc5n1
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)[C@H]3CCCN(C3)C(=O)c4ccc5ccccc5c4
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)C3CCCN(C3)C(=O)c4ccc5ccccc5c4
CACTVS 3.385Cc1cc([C@H]2CCCN(C2)C(=O)c3ccc4ccccc4c3)n5ncnc5n1
ACDLabs 12.01c51ncnn1c(C4CN(C(c3ccc2c(cccc2)c3)=O)CCC4)cc(C)n5
FormulaC22 H21 N5 O
Name[(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](naphthalen-2-yl)methanone
ChEMBLCHEMBL4076035
DrugBank
ZINCZINC000584905442
PDB chain5tza Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5tza Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L770 L809 Q812 I826 M847 L858 Q859 F862
Binding residue
(residue number reindexed from 1)		L195 L234 Q237 I251 M272 L283 Q284 F287
Annotation score1
Binding affinityMOAD: ic50=0.001uM
PDBbind-CN: -logKd/Ki=9.00,IC50=0.001uM
BindingDB: IC50=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
View graph for
Biological Process
External links
PDB RCSB:5tza, PDBe:5tza, PDBj:5tza
PDBsum5tza
PubMed28165743
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

[Back to BioLiP]