Structure of PDB 4ona Chain A Binding Site BS01

Receptor Information
>4ona Chain A (length=465) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTD
KESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIIS
RKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIR
IIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYI
LLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYV
PSMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQA
ALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKG
QDASMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRER
LERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEV
DFDEFQQMLLKLCGN
Ligand information
Ligand IDUW1
InChIInChI=1S/C19H23N5O2/c1-5-26-13-7-6-11-8-12(10-22-14(11)9-13)16-15(18(21)25)17(20)24(23-16)19(2,3)4/h6-10H,5,20H2,1-4H3,(H2,21,25)
InChIKeyXZLFLNWUBLMFQW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C(C)(C)C)N)C(=O)N
CACTVS 3.385CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C
ACDLabs 12.01O=C(c3c(N)n(nc3c1cnc2c(c1)ccc(OCC)c2)C(C)(C)C)N
FormulaC19 H23 N5 O2
Name5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL3109011
DrugBank
ZINC
PDB chain4ona Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ona Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L57 G58 V65 A78 K80 M112 L126 V130 Y131 L181 I194 D195 L198
Binding residue
(residue number reindexed from 1)		L15 G16 V23 A36 K38 M70 L84 V88 Y89 L139 I152 D153 L156
Annotation score1
Binding affinityMOAD: ic50=0.002uM
PDBbind-CN: -logKd/Ki=8.15,IC50=7nM
BindingDB: IC50=2.00nM
Enzymatic activity
Catalytic site (original residue number in PDB) D174 K176 E178 N179 D195 T214
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D153 T172
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:4ona, PDBe:4ona, PDBj:4ona
PDBsum4ona
PubMed24494061
UniProtQ9BJF5

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