Structure of PDB 3v51 Chain A Binding Site BS01

Receptor Information
>3v51 Chain A (length=459) 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
PSMRISARDALDHEWIQTYTKDVPSLDNAILNIRQFQGTQKLAQAALLYM
GSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASM
LDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAF
RMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNDGEVDFDEFQ
QMLLKLCGN
Ligand information
Ligand IDI76
InChIInChI=1S/C25H22ClN5O/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29)
InChIKeyMGARWHQGMCYTAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)n1nc(c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c5c(N)ncnc15
OpenEye OEToolkits 1.7.6CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OCc5cccc(c5)Cl)c(ncn2)N
ACDLabs 12.01Clc1cccc(c1)COc5ccc4cc(c3nn(c2ncnc(c23)N)C(C)C)ccc4c5
FormulaC25 H22 Cl N5 O
Name3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL2078817
DrugBank
ZINC
PDB chain3v51 Chain A Residue 701 [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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PDB3v51 Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G58 V65 A78 K80 V100 L103 M112 L126 Y131 L181 I194 G197 L198
Binding residue
(residue number reindexed from 1)		G16 V23 A36 K38 V58 L61 M70 L84 Y89 L139 I152 G155 L156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.55,Ki=2.8nM
BindingDB: IC50=5.50nM
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:3v51, PDBe:3v51, PDBj:3v51
PDBsum3v51
PubMed22369268
UniProtQ9BJF5

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