Structure of PDB 3n51 Chain A Binding Site BS01

Receptor Information
>3n51 Chain A (length=448) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKE
SLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRK
RFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRII
DFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILL
SGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPS
MRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAAL
LYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMEHEVDQ
VLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKIS
STELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKLCGN
Ligand information
Ligand IDBK3
InChIInChI=1S/C22H24N6/c23-21-20-19(12-17-6-3-5-16-4-1-2-7-18(16)17)27-28(22(20)26-14-25-21)13-15-8-10-24-11-9-15/h1-7,14-15,24H,8-13H2,(H2,23,25,26)
InChIKeyMMRLNUFECMEMSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cccc2Cc3c4c(ncnc4n(n3)CC5CCNCC5)N
CACTVS 3.370Nc1ncnc2n(CC3CCNCC3)nc(Cc4cccc5ccccc45)c12
ACDLabs 12.01n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)CC5CCNCC5)N
FormulaC22 H24 N6
Name3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL1231372
DrugBank
ZINCZINC000058655566
PDB chain3n51 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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PDB3n51 Discovery of Potent and Selective Inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) from C. parvum and T. gondii.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V65 A78 V79 K80 M112 L126 V130 Y131 E135 L181 D195
Binding residue
(residue number reindexed from 1)		V21 A34 V35 K36 M68 L82 V86 Y87 E91 L137 D151
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,IC50=15nM
BindingDB: IC50=15.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D174 K176 E178 N179 D195 T214
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D151 T170
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:3n51, PDBe:3n51, PDBj:3n51
PDBsum3n51
PubMed21116453
UniProtQ9BJF5

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