Structure of PDB 5tz3 Chain B Binding Site BS01

Receptor Information
>5tz3 Chain B (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 ID7OM
InChIInChI=1S/C22H22N6O/c1-15-11-20(28-22(25-15)23-14-24-28)27-10-4-7-18(13-27)21(29)26-19-9-8-16-5-2-3-6-17(16)12-19/h2-3,5-6,8-9,11-12,14,18H,4,7,10,13H2,1H3,(H,26,29)/t18-/m1/s1
InChIKeyKSNJADIQOHDVML-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)ncn2)N3CCCC(C3)C(=O)Nc4ccc5ccccc5c4
CACTVS 3.385Cc1cc(N2CCC[C@H](C2)C(=O)Nc3ccc4ccccc4c3)n5ncnc5n1
CACTVS 3.385Cc1cc(N2CCC[CH](C2)C(=O)Nc3ccc4ccccc4c3)n5ncnc5n1
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)ncn2)N3CCC[C@H](C3)C(=O)Nc4ccc5ccccc5c4
FormulaC22 H22 N6 O
Name(3~{R})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-~{N}-naphthalen-2-yl-piperidine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000584905396
PDB chain5tz3 Chain B Residue 1001 [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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PDB5tz3 Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		L770 L809 I826 F830 M847 L858 Q859 F862
Binding residue
(residue number reindexed from 1)		L194 L233 I250 F254 M271 L282 Q283 F286
Annotation score1
Binding affinityMOAD: ic50=0.14uM
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:5tz3, PDBe:5tz3, PDBj:5tz3
PDBsum5tz3
PubMed28165743
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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