Structure of PDB 4g2j Chain A Binding Site BS02

Receptor Information
>4g2j 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 ID0WF
InChIInChI=1S/C21H25N5O2/c1-14(25-12-17(13-25)28-16-9-3-2-4-10-16)19-23-20-18(21(27)24-19)11-22-26(20)15-7-5-6-8-15/h2-4,9-11,14-15,17H,5-8,12-13H2,1H3,(H,23,24,27)/t14-/m1/s1
InChIKeyKKFKLLKJGDFZBA-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)Oc5ccccc5
CACTVS 3.370C[CH](N1C[CH](C1)Oc2ccccc2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5
OpenEye OEToolkits 1.7.6CC(C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)Oc5ccccc5
ACDLabs 12.01O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(Oc4ccccc4)C5)C
CACTVS 3.370C[C@@H](N1C[C@H](C1)Oc2ccccc2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5
FormulaC21 H25 N5 O2
Name1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBLCHEMBL2180072
DrugBank
ZINCZINC000072315711
PDB chain4g2j 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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PDB4g2j Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M365 L420 Y424 F441 Q453 F456 V460
Binding residue
(residue number reindexed from 1)		M188 L243 Y247 F264 Q276 F279 V283
Annotation score1
Binding affinityMOAD: ic50=11nM
PDBbind-CN: -logKd/Ki=7.96,IC50=11nM
BindingDB: IC50=45nM
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:4g2j, PDBe:4g2j, PDBj:4g2j
PDBsum4g2j
PubMed23025719
UniProtO76083|PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Gene Name=PDE9A)

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