Structure of PDB 5w91 Chain A Binding Site BS01

Receptor Information
>5w91 Chain A (length=451) 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
PSMRISARDALDHEWIQTYTKVPSLDNAILNIRQFQGTQKLAQAALLYMG
SKLTSQDETKELTAIFHKMDNGDGQLDRAELIEGYKELMRMKGQDASMLD
ASAVEHEVDQVLDAVYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNS
GKISSTELATIFGVSDVDSETWKSVLSEVDKNDGEVDFDEFQQMLLKLCG
N
Ligand information
Ligand ID9XP
InChIInChI=1S/C15H17ClN6/c1-15(2,3)22-14-11(12(17)18-8-19-14)13(21-22)20-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H,20,21)(H2,17,18,19)
InChIKeyGOBSWYSUEYZTQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)n1c2c(c(ncn2)N)c(n1)Nc3cccc(c3)Cl
ACDLabs 12.01C(n2nc(c1c2ncnc1N)Nc3cccc(Cl)c3)(C)(C)C
CACTVS 3.385CC(C)(C)n1nc(Nc2cccc(Cl)c2)c3c(N)ncnc13
FormulaC15 H17 Cl N6
Name1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
ChEMBLCHEMBL4086945
DrugBank
ZINC
PDB chain5w91 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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PDB5w91 Toxoplasma Gondii CDPK1 in complex with inhibitor LZH118
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L57 G58 V65 A78 K80 M112 L126 Y131 L181 I194
Binding residue
(residue number reindexed from 1)		L15 G16 V23 A36 K38 M70 L84 Y89 L139 I152
Annotation score1
Binding affinityBindingDB: IC50=10nM
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 ?
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:5w91, PDBe:5w91, PDBj:5w91
PDBsum5w91
PubMed
UniProtQ9BJF5

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