Structure of PDB 4wg3 Chain A Binding Site BS01

Receptor Information
>4wg3 Chain A (length=460) 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
RMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEF
QQMLLKLCGN
Ligand information
Ligand IDUWA
InChIInChI=1S/C21H23N5O/c1-4-27-17-8-7-14-5-6-15(9-16(14)10-17)19-18-20(22)23-12-24-21(18)26(25-19)11-13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H2,22,23,24)
InChIKeyAEVLTZJWDLNUCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc2ccc(cc2c1)c3nn(CC(C)C)c4ncnc(N)c34
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3cc(OCC)ccc3cc4)CC(C)C)N
OpenEye OEToolkits 1.9.2CCOc1ccc2ccc(cc2c1)c3c4c(ncnc4n(n3)CC(C)C)N
FormulaC21 H23 N5 O
Name3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL
DrugBank
ZINCZINC000212415121
PDB chain4wg3 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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PDB4wg3 Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L57 K59 V65 A78 K80 M112 L126 Y131 L181 L198
Binding residue
(residue number reindexed from 1)		L15 K17 V23 A36 K38 M70 L84 Y89 L139 L156
Annotation score1
Binding affinityBindingDB: IC50=10.8nM
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:4wg3, PDBe:4wg3, PDBj:4wg3
PDBsum4wg3
PubMed
UniProtQ9BJF5

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