Structure of PDB 4d09 Chain C Binding Site BS01

Receptor Information
>4d09 Chain C (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCP
TLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIF
ALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAI
LNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVG
YDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLE
KAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYER
VASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand ID788
InChIInChI=1S/C24H19N5O/c1-16-22-27-28-23(18-10-6-3-7-11-18)29(22)21-14-19(12-13-20(21)26-16)24(30)25-15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,25,30)
InChIKeyHIUJNBXYERGONS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCc4ccccc4)c5ccccc5
CACTVS 3.385Cc1nc2ccc(cc2n3c1nnc3c4ccccc4)C(=O)NCc5ccccc5
ACDLabs 12.01O=C(NCc1ccccc1)c4ccc3nc(c5nnc(c2ccccc2)n5c3c4)C
FormulaC24 H19 N5 O
NameN-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
ChEMBLCHEMBL4863742
DrugBank
ZINCZINC000098208563
PDB chain4d09 Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d09 Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L770 L774 L809 M847 F862
Binding residue
(residue number reindexed from 1)		L183 L187 L222 M260 F275
Annotation score1
Binding affinityMOAD: ic50=1.7nM
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:4d09, PDBe:4d09, PDBj:4d09
PDBsum4d09
PubMed25221665
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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