Structure of PDB 6c7i Chain A Binding Site BS01

Receptor Information
>6c7i Chain A (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAMDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQD
MNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNL
ELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSV
MERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLR
IFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAEL
IYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQ
DLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLD
Ligand information
Ligand IDEP7
InChIInChI=1S/C22H22ClN5O2/c1-12(2)11-24-22(29)14-5-8-18-19(9-14)28-20(13(3)25-18)26-27-21(28)16-10-15(30-4)6-7-17(16)23/h5-10,12H,11H2,1-4H3,(H,24,29)
InChIKeyFAIPSSKYXVXTPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC
CACTVS 3.385COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NCC(C)C
ACDLabs 12.01c2c(ccc3nc(C)c4nnc(c1c(Cl)ccc(c1)OC)n4c23)C(NCC(C)C)=O
FormulaC22 H22 Cl N5 O2
Name1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
ChEMBLCHEMBL4161432
DrugBank
ZINC
PDB chain6c7i Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c7i Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused by Protein Conformational Changes.
Resolution1.713 Å
Binding residue
(original residue number in PDB)		H656 T768 L770 D808 L809 I826 F830 F862
Binding residue
(residue number reindexed from 1)		H81 T193 L195 D233 L234 I251 F255 F287
Annotation score1
Binding affinityMOAD: ic50=0.38nM
PDBbind-CN: -logKd/Ki=9.42,IC50=0.38nM
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:6c7i, PDBe:6c7i, PDBj:6c7i
PDBsum6c7i
PubMed30070482
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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