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Receptor Information

>6a3n Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVT
LRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILI
LMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILA
EPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDY
SNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSE
GLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLW
ESRDRYEELKRIDDAMKELQKK

Ligand ID

9Q9

InChI

InChI=1S/C17H23FN6O2/c1-10(16(26)23-7-6-11(18)9-23)20-17-21-14-13(15(25)22-17)8-19-24(14)12-4-2-3-5-12/h8,10-12H,2-7,9H2,1H3,(H2,20,21,22,25)/t10-,11+/m1/s1

InChIKey

HOQGZKUBNCAZBE-MNOVXSKESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H](C(=O)N1CC[C@@H](C1)F)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2
ACDLabs 12.01	C=1(NC(c3c(N=1)n(C2CCCC2)nc3)=O)NC(C(=O)N4CCC(F)C4)C
CACTVS 3.385	C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC[C@H](F)C4
OpenEye OEToolkits 2.0.6	CC(C(=O)N1CCC(C1)F)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2
CACTVS 3.385	C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC[CH](F)C4

Formula

C17 H23 F N6 O2

Name

1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one;
1-cyclopentyl-6-(((R)-1-((S)-3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one

PDB chain

6a3n Chain A Residue 603 [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	6a3n Discovery of Potent, Selective, and Orally Bioavailable Inhibitors against Phosphodiesterase-9, a Novel Target for the Treatment of Vascular Dementia.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	M365 L420 Y424 A452 Q453 F456
Binding residue (residue number reindexed from 1)	M181 L236 Y240 A268 Q269 F272
Annotation score	1
Binding affinity	BindingDB: IC50=8.7nM

Enzyme Commision number

3.1.4.35: 3',5'-cyclic-GMP phosphodiesterase.

	Molecular Function
GO:0004114	3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081	phosphoric diester hydrolase activity

	Biological Process
GO:0007165	signal transduction

PDB	RCSB:6a3n, PDBe:6a3n, PDBj:6a3n
PDBsum	6a3n
PubMed	30916555
UniProt	O76083\|PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Gene Name=PDE9A)

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Structure of PDB 6a3n Chain A Binding Site BS02