Structure of PDB 5w80 Chain A Binding Site BS01

Receptor Information
>5w80 Chain A (length=453) 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
SMRISARDALDHEWIQTYTKVDVPSLDNAILNIRQFQGTQKLAQAALLYM
GSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASM
LDASAVEHEVDQVLDAVIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDN
SGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKL
CGN
Ligand information
Ligand ID9XJ
InChIInChI=1S/C17H19ClN6O/c18-12-2-1-3-13(8-12)25-17-14-15(19)21-10-22-16(14)24(23-17)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H2,19,21,22)
InChIKeyHYRFAZNYCCTVKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1C(CCNC1)Cn2nc(c3c2ncnc3N)Oc4cccc(c4)Cl
CACTVS 3.385Nc1ncnc2n(CC3CCNCC3)nc(Oc4cccc(Cl)c4)c12
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)Oc2c3c(ncnc3n(n2)CC4CCNCC4)N
FormulaC17 H19 Cl N6 O
Name3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL4093769
DrugBank
ZINC
PDB chain5w80 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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PDB5w80 Toxoplasma Gondii CDPK1 in complex with inhibitor GXJ-237
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V65 A78 K80 M112 L126 V130 Y131 E135 L181 I194
Binding residue
(residue number reindexed from 1)		V22 A35 K37 M69 L83 V87 Y88 E92 L138 I151
Annotation score1
Binding affinityBindingDB: IC50=14nM
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 ?
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:5w80, PDBe:5w80, PDBj:5w80
PDBsum5w80
PubMed
UniProtQ9BJF5

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