Structure of PDB 5tzw Chain A Binding Site BS01

Receptor Information
>5tzw 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 ID7P4
InChIInChI=1S/C18H15F4N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-13(19)14(20)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
InChIKeyOBFMVPFVQFWXGP-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(c(c4)F)F)(F)F
CACTVS 3.385Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(F)c3)n4ncnc4n1
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(c(c4)F)F)(F)F
ACDLabs 12.01n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3cc(F)c(cc3)F)=O)C4)F
CACTVS 3.385Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(F)c3)n4ncnc4n1
FormulaC18 H15 F4 N5 O
Name[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](3,4-difluorophenyl)methanone
ChEMBL
DrugBank
ZINCZINC000584905416
PDB chain5tzw 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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PDB5tzw Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		H656 L770 Q812 I826 F830 M847 Q859 F862 I866
Binding residue
(residue number reindexed from 1)		H81 L195 Q237 I251 F255 M272 Q284 F287 I291
Annotation score1
Binding affinityMOAD: ic50=0.987uM
PDBbind-CN: -logKd/Ki=6.01,IC50=0.987uM
BindingDB: IC50=987nM
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:5tzw, PDBe:5tzw, PDBj:5tzw
PDBsum5tzw
PubMed28165743
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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