Structure of PDB 3jsi Chain A Binding Site BS02

Receptor Information
>3jsi 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 IDWTC
InChIInChI=1S/C17H18N4O/c22-17-14-11-18-21(13-8-4-5-9-13)16(14)19-15(20-17)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,20,22)
InChIKeyFVOYQCUKGQGDKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352O=C1NC(=Nc2n(ncc12)C3CCCC3)Cc4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC2=Nc3c(cnn3C4CCCC4)C(=O)N2
ACDLabs 11.02O=C1NC(=Nc2c1cnn2C3CCCC3)Cc4ccccc4
FormulaC17 H18 N4 O
Name6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBLCHEMBL572934
DrugBank
ZINCZINC000044713071
PDB chain3jsi Chain A Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jsi Identification of a Brain Penetrant PDE9A Inhibitor Utilizing Prospective Design and Chemical Enablement as a Rapid Lead Optimization Strategy.
Resolution2.72 Å
Binding residue
(original residue number in PDB)		M365 L420 Y424 A452 Q453 F456
Binding residue
(residue number reindexed from 1)		M188 L243 Y247 A275 Q276 F279
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.68,IC50=2.1nM
BindingDB: IC50=2.1nM
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
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Biological Process
External links
PDB RCSB:3jsi, PDBe:3jsi, PDBj:3jsi
PDBsum3jsi
PubMed19919087
UniProtO76083|PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Gene Name=PDE9A)

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