Structure of PDB 6b98 Chain A Binding Site BS02

Receptor Information
>6b98 Chain A (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSLYKKAGFYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSM
LQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLY
KNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSE
GSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAH
HLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKI
AELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYK
LLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
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 A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		L809 I826 F862
Binding residue
(residue number reindexed from 1)		L237 I254 F290
Annotation score1
Binding affinityMOAD: Ki=22.4uM
PDBbind-CN: -logKd/Ki=4.65,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

View graph for
Molecular Function
View graph for
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)

[Back to BioLiP]