Structure of PDB 5tzh Chain A Binding Site BS01

Receptor Information
>5tzh Chain A (length=341) 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
DLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand ID7OP
InChIInChI=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
InChIKeyIWFCNIDUKUQMFM-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1
CACTVS 3.385Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1
ACDLabs 12.01n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3ccc(cc3)F)=O)C4)F
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(cc4)F)(F)F
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(cc4)F)(F)F
FormulaC18 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
ChEMBL
DrugBank
ZINCZINC000584905392
PDB chain5tzh Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tzh 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 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=0.679uM
PDBbind-CN: -logKd/Ki=6.17,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
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Biological Process
External links
PDB RCSB:5tzh, PDBe:5tzh, PDBj:5tzh
PDBsum5tzh
PubMed28165743
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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