Structure of PDB 3sx9 Chain A Binding Site BS01

Receptor Information
>3sx9 Chain A (length=457) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSTAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKT
DKESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEII
SRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANI
RIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILY
ILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTY
VPSMRISARDALDHEWIQTYTKDVPSLDNAILNIRQFQGTQKLAQAALLY
MGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRDASMLDA
SAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMF
DSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQM
LLKLCGN
Ligand information
Ligand IDBK7
InChIInChI=1S/C23H26N6O/c1-2-30-19-6-5-16-11-18(4-3-17(16)12-19)21-20-22(24)26-14-27-23(20)29(28-21)13-15-7-9-25-10-8-15/h3-6,11-12,14-15,25H,2,7-10,13H2,1H3,(H2,24,26,27)
InChIKeyDLMBMHOJKBPKLK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC5CCNCC5)N
CACTVS 3.370CCOc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35
OpenEye OEToolkits 1.7.2CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N
FormulaC23 H26 N6 O
Name3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
RM-1-132
ChEMBLCHEMBL2030554
DrugBank
ZINCZINC000084669176
PDB chain3sx9 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sx9 Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		V65 A78 K80 M112 L126 Y131 E135 L181 I194
Binding residue
(residue number reindexed from 1)		V24 A37 K39 M71 L85 Y90 E94 L140 I153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.89,Ki=1.3nM
BindingDB: IC50=3.80nM
Enzymatic activity
Catalytic site (original residue number in PDB) D174 K176 E178 N179 D195 T214
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D154 T173
Enzyme Commision number 2.7.11.17: calcium/calmodulin-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004683 calcium/calmodulin-dependent protein kinase activity
GO:0005509 calcium ion binding
GO:0005516 calmodulin binding
GO:0005524 ATP binding
GO:0009931 calcium-dependent protein serine/threonine kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0035556 intracellular signal transduction
GO:0046777 protein autophosphorylation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3sx9, PDBe:3sx9, PDBj:3sx9
PDBsum3sx9
PubMed22369268
UniProtQ9BJF5

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