Structure of PDB 5tzh Chain D Binding Site BS01

Receptor Information

>5tzh Chain D (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTL
ARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFAL
FISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILN
THGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYD
RNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKA
MGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVA
SNREHWTKVSHKFTIRGLPSNNSLDFL

Ligand information

Ligand ID

7OP

InChI

InChI=1S/C18H16F3N5O/c1-11-6-15(26-17(24-11)22-10-23-26)13-7-18(20,21)9-25(8-13)16(27)12-2-4-14(19)5-3-12/h2-6,10,13H,7-9H2,1H3/t13-/m0/s1

InChIKey

IWFCNIDUKUQMFM-ZDUSSCGKSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1
CACTVS 3.385	Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1
ACDLabs 12.01	n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3ccc(cc3)F)=O)C4)F
OpenEye OEToolkits 2.0.6	Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(cc4)F)(F)F
OpenEye OEToolkits 2.0.6	Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(cc4)F)(F)F

Formula

C18 H16 F3 N5 O

Name

[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone

PDB chain

5tzh 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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Structure summary

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PDB	5tzh Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
Resolution	1.6 Å
Binding residue (original residue number in PDB)	H656 L770 L809 Q812 I826 F830 M847 Q859 F862
Binding residue (residue number reindexed from 1)	H67 L181 L220 Q223 I237 F241 M258 Q270 F273
Annotation score	1
Binding affinity	MOAD: ic50=0.679uM BindingDB: IC50=679nM

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

View graph for
Biological Process

External links

PDB	RCSB:5tzh, PDBe:5tzh, PDBj:5tzh
PDBsum	5tzh
PubMed	28165743
UniProt	O00408\|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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