Structure of PDB 6c7j Chain A Binding Site BS01

Receptor Information
>6c7j 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 IDEPV
InChIInChI=1S/C25H28ClN5O2/c1-14(2)13-27-24(32)16-7-10-20-21(11-16)31-22(15(3)28-20)29-30-23(31)18-12-17(8-9-19(18)26)33-25(4,5)6/h7-12,14H,13H2,1-6H3,(H,27,32)
InChIKeyNVNCEIGVCOOARY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(ccc2nc(C)c3nnc(n3c12)c4cc(ccc4Cl)OC(C)(C)C)C(NCC(C)C)=O
OpenEye OEToolkits 2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC(C)(C)C
CACTVS 3.385CC(C)CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OC(C)(C)C)ccc4Cl
FormulaC25 H28 Cl N5 O2
Name1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
ChEMBLCHEMBL4159391
DrugBank
ZINC
PDB chain6c7j 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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PDB6c7j Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused by Protein Conformational Changes.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H656 T768 L770 L809 I826 M845 M847 F862 I866
Binding residue
(residue number reindexed from 1)		H81 T193 L195 L234 I251 M270 M272 F287 I291
Annotation score1
Binding affinityMOAD: ic50=1.32nM
PDBbind-CN: -logKd/Ki=8.88,IC50=1.32nM
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:6c7j, PDBe:6c7j, PDBj:6c7j
PDBsum6c7j
PubMed30070482
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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