Structure of PDB 6cyb Chain B Binding Site BS02

Receptor Information
>6cyb Chain B (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STSLYKKAGFDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAI
LSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCY
LLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALY
SSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATD
LAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTT
RKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMP
IYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand IDFKV
InChIInChI=1S/C16H12F6N4O2/c1-7(8-2-4-9(5-3-8)16(20,21)22)26-12-11(13(27)24-14(28)23-12)10(25-26)6-15(17,18)19/h2-5,7H,6H2,1H3,(H2,23,24,27,28)/t7-/m0/s1
InChIKeyOQMRFLKHFNZIRH-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](n1nc(CC(F)(F)F)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F
ACDLabs 12.01c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(N3)=O)CC(F)(F)F
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CC(F)(F)F)C(=O)NC(=O)N3
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CC(F)(F)F)C(=O)NC(=O)N3
CACTVS 3.385C[C@H](n1nc(CC(F)(F)F)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F
FormulaC16 H12 F6 N4 O2
Name3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
ChEMBLCHEMBL4217892
DrugBank
ZINC
PDB chain6cyb Chain B Residue 1006 [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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PDB6cyb Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		Y655 H656 T768 L770 D808 L809 Q812 I826 Q859 F862
Binding residue
(residue number reindexed from 1)		Y86 H87 T199 L201 D239 L240 Q243 I257 Q290 F293
Annotation score1
Binding affinityMOAD: ic50=0.96nM
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:6cyb, PDBe:6cyb, PDBj:6cyb
PDBsum6cyb
PubMed30128073
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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