Structure of PDB 4wg4 Chain A Binding Site BS01

Receptor Information
>4wg4 Chain A (length=454) 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
LDASAVEHEVDQVLDAVYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSD
NSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLK
LCGN
Ligand information
Ligand IDUWB
InChIInChI=1S/C23H26N6O/c1-2-30-19-6-5-16-3-4-17(11-18(16)12-19)21-20-22(24)26-14-27-23(20)29(28-21)13-15-7-9-25-10-8-15/h3-6,11-12,14-15,25H,2,7-10,13H2,1H3,(H2,24,26,27)
InChIKeyKMHCRQINFJTBPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOc1ccc2ccc(cc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N
CACTVS 3.385CCOc1ccc2ccc(cc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3cc(OCC)ccc3cc4)CC5CCNCC5)N
FormulaC23 H26 N6 O
Name3-(7-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL
DrugBank
ZINCZINC000212415225
PDB chain4wg4 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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PDB4wg4 Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V65 A78 M112 L126 Y131 E135 L181 D195 L198
Binding residue
(residue number reindexed from 1)		V23 A36 M70 L84 Y89 E93 L139 D153 L156
Annotation score1
Binding affinityBindingDB: IC50=19.1nM
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4wg4, PDBe:4wg4, PDBj:4wg4
PDBsum4wg4
PubMed
UniProtQ9BJF5

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