Structure of PDB 3t3u Chain A Binding Site BS01

Receptor Information
>3t3u Chain A (length=452) 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
LYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMAVEH
EVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNS
GKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKLC
GN
Ligand information
Ligand IDBK6
InChIInChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
InChIKeyMBHHJCMRPHUOAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N
CACTVS 3.370COc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3ccc(OC)cc3cc4)CC5CCNCC5)N
FormulaC22 H24 N6 O
Name3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
RM-1-130
ChEMBLCHEMBL2030553
DrugBank
ZINCZINC000084668816
PDB chain3t3u 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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PDB3t3u Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V65 A78 K80 M112 L126 Y131 E135 L181 I194
Binding residue
(residue number reindexed from 1)		V21 A34 K36 M68 L82 Y87 E91 L137 I150
Annotation score1
Binding affinityMOAD: Ki=0.0025uM
PDBbind-CN: -logKd/Ki=8.60,Ki=2.5nM
BindingDB: IC50=4.90nM
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:3t3u, PDBe:3t3u, PDBj:3t3u
PDBsum3t3u
PubMed22369268
UniProtQ9BJF5

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