Structure of PDB 3upz Chain A Binding Site BS01

Receptor Information
>3upz Chain A (length=458) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDK
ESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISR
KRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRI
IDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYIL
LSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVP
SMRISARDALDHEWIQTYTKVPSLDNAILNIRQFQGTQKLAQAALLYMGS
KLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASMLD
ASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRM
FDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQ
MLLKLCGN
Ligand information
Ligand IDB5A
InChIInChI=1S/C11H16N6/c12-10-9-5-16-17(11(9)15-7-14-10)6-8-1-3-13-4-2-8/h5,7-8,13H,1-4,6H2,(H2,12,14,15)
InChIKeyWIWYTHZSXOQVGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c2c(ncnc2n(n1)CC3CCNCC3)N
CACTVS 3.370Nc1ncnc2n(CC3CCNCC3)ncc12
ACDLabs 12.01n1c(c2c(nc1)n(nc2)CC3CCNCC3)N
FormulaC11 H16 N6
Name1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL2030559
DrugBank
ZINCZINC000084669498
PDB chain3upz Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3upz Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V65 A78 M112 Y131 E135 L181
Binding residue
(residue number reindexed from 1)		V22 A35 M69 Y88 E92 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.60,Ki>2.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) D174 K176 E178 N179 D195 T214
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D152 T171
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:3upz, PDBe:3upz, PDBj:3upz
PDBsum3upz
PubMed22369268
UniProtQ9BJF5

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