Structure of PDB 6c7e Chain C Binding Site BS01

Receptor Information
>6c7e Chain C (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTKLIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKID
CPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIE
IFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAI
AILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAE
VGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGD
LEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELY
ERVASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand IDEOG
InChIInChI=1S/C18H14ClN5O/c1-10-16-22-23-17(12-5-3-4-6-13(12)19)24(16)15-9-11(18(25)20-2)7-8-14(15)21-10/h3-9H,1-2H3,(H,20,25)
InChIKeyGUTVZXOGCBCORY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl
ACDLabs 12.01c31ccc(cc1n4c(c2c(cccc2)Cl)nnc4c(n3)C)C(NC)=O
OpenEye OEToolkits 2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl
FormulaC18 H14 Cl N5 O
Name1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
ChEMBLCHEMBL4169339
DrugBank
ZINC
PDB chain6c7e Chain C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c7e Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused by Protein Conformational Changes.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		L770 L809 I826 F830 M847 F862
Binding residue
(residue number reindexed from 1)		L185 L224 I241 F245 M262 F277
Annotation score1
Binding affinityMOAD: ic50=0.24nM
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:6c7e, PDBe:6c7e, PDBj:6c7e
PDBsum6c7e
PubMed30070482
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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