Structure of PDB 5tzz Chain C Binding Site BS01

Receptor Information

>5tzz Chain C (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

7OJ

InChI

InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1

InChIKey

TTWAYHJJEHLVNR-LBPRGKRZSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Br)c3)n4ncnc4n1
OpenEye OEToolkits 2.0.6	Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(c(c4)Br)F)(F)F
ACDLabs 12.01	n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3cc(Br)c(cc3)F)=O)C4)F
OpenEye OEToolkits 2.0.6	Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(c(c4)Br)F)(F)F
CACTVS 3.385	Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Br)c3)n4ncnc4n1

Formula

C18 H15 Br F3 N5 O

Name

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

PDB chain

5tzz Chain C 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	5tzz 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 Y827 F830 M847 Q859 F862
Binding residue (residue number reindexed from 1)	H67 L181 L220 Q223 I237 Y238 F241 M258 Q270 F273
Annotation score	1
Binding affinity	MOAD: ic50=0.014uM BindingDB: IC50=8.0nM

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

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