Structure of PDB 4d08 Chain C Binding Site BS02

Receptor Information
>4d08 Chain C (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTL
ARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFAL
FISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILN
THGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYD
RNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKA
MGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVA
SNREHWTKVSHKFTIRGLPSNNSLDFL
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 C Residue 1917 [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 F830 M845 M847 M848 Q859 F862
Binding residue
(residue number reindexed from 1)		T179 D219 I237 F241 M256 M258 M259 Q270 F273
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

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Molecular Function
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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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