Structure of PDB 4ihp Chain A Binding Site BS01

Receptor Information
>4ihp 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]
TAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDK
ESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISR
KRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRI
IDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYIL
LSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVP
SMRISARDALDHEWIQTYTKEQISVPSLDNAILNIRQFQGTQKLAQAALL
YMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDA
SMLDASAVEHEVDQVLDAVDEYSEFVTVAMDRKTLLSRERLERAFRMFDS
DNSGKISSTELATIFGVSDVDSETWKSVLSEDKNNDGEVDFDEFQQMLLK
LCGN
Ligand information
Ligand ID1FB
InChIInChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyFOCSESRERLFAOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13
ACDLabs 12.01Clc3cccc(Oc2nn(c1ncnc(c12)N)C(C)(C)C)c3
OpenEye OEToolkits 1.7.6CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl
FormulaC15 H16 Cl N5 O
Name1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL4087915
DrugBank
ZINCZINC000095920978
PDB chain4ihp Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ihp Crystal structure of TgCDPK1 with inhibitor bound
Resolution2.27 Å
Binding residue
(original residue number in PDB)		V65 A78 K80 M112 V130 Y131 L181 I194
Binding residue
(residue number reindexed from 1)		V22 A35 K37 M69 V87 Y88 L138 I151
Annotation score1
Binding affinityBindingDB: IC50=10.0nM
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:4ihp, PDBe:4ihp, PDBj:4ihp
PDBsum4ihp
PubMed
UniProtQ9BJF5

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