Structure of PDB 5tzc Chain B Binding Site BS01

Receptor Information

>5tzc Chain B (length=343) 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
DLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLDE

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

5tzc Chain B 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	5tzc Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
Resolution	2.36 Å
Binding residue (original residue number in PDB)	H656 L809 Q812 I826 Y827 F830 M847 Q859 F862
Binding residue (residue number reindexed from 1)	H81 L234 Q237 I251 Y252 F255 M272 Q284 F287
Annotation score	1
Binding affinity	MOAD: ic50=0.008uM 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

View graph for
Biological Process

External links

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

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