Structure of PDB 3jsw Chain A Binding Site BS02

Receptor Information
>3jsw Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRD
FSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKF
SQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCA
VAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKE
KMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQ
SDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEE
IMLQPLWESRDRYEELKRIDDAMKELQK
Ligand information
Ligand IDJAR
InChIInChI=1S/C20H25N5O/c1-13(2)25-19-16(9-21-25)20(26)23-18(22-19)17-12-24(10-14(17)3)11-15-7-5-4-6-8-15/h4-9,13-14,17H,10-12H2,1-3H3,(H,22,23,26)/t14-,17-/m1/s1
InChIKeyPUGMRQMXTZPAIZ-RHSMWYFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)n1ncc2C(=O)NC(=Nc12)[C@@H]3CN(C[C@H]3C)Cc4ccccc4
OpenEye OEToolkits 1.7.0C[C@@H]1C[N@@](C[C@H]1C2=Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4
CACTVS 3.352CC(C)n1ncc2C(=O)NC(=Nc12)[CH]3CN(C[CH]3C)Cc4ccccc4
ACDLabs 11.02O=C1NC(=Nc2c1cnn2C(C)C)C4C(C)CN(Cc3ccccc3)C4
OpenEye OEToolkits 1.7.0CC1CN(CC1C2=Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4
FormulaC20 H25 N5 O
Name6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBLCHEMBL572517
DrugBank
ZINCZINC000044713305
PDB chain3jsw Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jsw Identification of a Brain Penetrant PDE9A Inhibitor Utilizing Prospective Design and Chemical Enablement as a Rapid Lead Optimization Strategy.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L420 Y424 Q453 F456 V460
Binding residue
(residue number reindexed from 1)		L243 Y247 Q276 F279 V283
Annotation score1
Binding affinityMOAD: ic50=66nM
PDBbind-CN: -logKd/Ki=7.18,IC50=66nM
BindingDB: IC50=66nM
Enzymatic activity
Enzyme Commision number 3.1.4.35: 3',5'-cyclic-GMP 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
View graph for
Biological Process
External links
PDB RCSB:3jsw, PDBe:3jsw, PDBj:3jsw
PDBsum3jsw
PubMed19919087
UniProtO76083|PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Gene Name=PDE9A)

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