Structure of PDB 5tza Chain D Binding Site BS01

Receptor Information
>5tza Chain D (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTKLLHIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYK
IDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLED
IEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQ
AIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKM
AEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQ
GDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAE
LYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
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 D Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		L187 L226 Q229 I243 M264 L275 Q276 F279
Annotation score1
Binding affinityMOAD: 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

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Molecular Function
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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)

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