Structure of PDB 4d08 Chain D Binding Site BS02

Receptor Information
>4d08 Chain D (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLLIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDC
PTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEI
FALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIA
ILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEV
GYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDL
EKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYE
RVASNREHWTKVSHKFTIRGLPSNNSLDFLDEEYE
Ligand information
Ligand IDQ2T
InChIInChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
InChIKeyJJQZDOKXARNTKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1cc(cnc1)c3nnc4c(nc2ccc(cc2n34)CN5CCOCC5)C)CCCC
OpenEye OEToolkits 1.7.6CCCCOc1cc(cnc1)c2nnc3n2c4cc(ccc4nc3C)CN5CCOCC5
CACTVS 3.385CCCCOc1cncc(c1)c2nnc3n2c4cc(CN5CCOCC5)ccc4nc3C
FormulaC24 H28 N6 O2
Name1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline
ChEMBLCHEMBL3331521
DrugBank
ZINCZINC000098209330
PDB chain4d08 Chain D Residue 1922 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d08 Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T768 D808 I826 M845 M847 Q859 F862
Binding residue
(residue number reindexed from 1)		T182 D222 I240 M259 M261 Q273 F276
Annotation score1
Binding affinityMOAD: ic50=10nM
BindingDB: IC50=10.0nM
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:4d08, PDBe:4d08, PDBj:4d08
PDBsum4d08
PubMed25221665
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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