Structure of PDB 6b98 Chain B Binding Site BS02

Receptor Information
>6b98 Chain B (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSTSLYKKAGFDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMA
ILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFC
YLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAAL
YSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILAT
DLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKT
TRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAM
PIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLD
Ligand information
Ligand IDD07
InChIInChI=1S/C7H8ClN5/c1-9-5-4-3-10-13(2)6(4)12-7(8)11-5/h3H,1-2H3,(H,9,11,12)
InChIKeyKTBJQNWGZYGMEI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1nc(Cl)nc2n(C)ncc12
OpenEye OEToolkits 2.0.6CNc1c2cnn(c2nc(n1)Cl)C
ACDLabs 12.01Cn1c2nc(Cl)nc(NC)c2cn1
FormulaC7 H8 Cl N5
Name6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL4217231
DrugBank
ZINCZINC000001672981
PDB chain6b98 Chain B Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6b98 The identification of a novel lead class for phosphodiesterase 2 inhibition by fragment-based drug design.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		I826 Q859 F862
Binding residue
(residue number reindexed from 1)		I258 Q291 F294
Annotation score1
Binding affinityMOAD: Ki=22.4uM
BindingDB: Ki=22400nM
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:6b98, PDBe:6b98, PDBj:6b98
PDBsum6b98
PubMed29113762
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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