Structure of PDB 5tzz Chain A Binding Site BS01

Receptor Information
>5tzz Chain A (length=342) 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
DLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLD
Ligand information
Ligand ID7OJ
InChIInChI=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
InChIKeyTTWAYHJJEHLVNR-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Br)c3)n4ncnc4n1
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(c(c4)Br)F)(F)F
ACDLabs 12.01n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3cc(Br)c(cc3)F)=O)C4)F
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(c(c4)Br)F)(F)F
CACTVS 3.385Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Br)c3)n4ncnc4n1
FormulaC18 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
ChEMBLCHEMBL4074744
DrugBank
ZINCZINC000584905441
PDB chain5tzz Chain A 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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PDB5tzz Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H656 L770 L809 I826 Y827 F830 M847 Q859 F862
Binding residue
(residue number reindexed from 1)		H81 L195 L234 I251 Y252 F255 M272 Q284 F287
Annotation score1
Binding affinityMOAD: ic50=0.014uM
PDBbind-CN: -logKd/Ki=7.85,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
PDBsum5tzz
PubMed28165743
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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