Structure of PDB 4m84 Chain A Binding Site BS01

Receptor Information
>4m84 Chain A (length=464) 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
SMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAA
LLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQ
DASMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERL
ERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVD
FDEFQQMLLKLCGN
Ligand information
Ligand ID21E
InChIInChI=1S/C17H19N5O/c1-17(2,3)22-15(18)13(16(19)23)14(21-22)12-9-8-10-6-4-5-7-11(10)20-12/h4-9H,18H2,1-3H3,(H2,19,23)
InChIKeyYKVANMRHVMVLJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)n1c(c(c(n1)c2ccc3ccccc3n2)C(=O)N)N
CACTVS 3.385CC(C)(C)n1nc(c2ccc3ccccc3n2)c(C(N)=O)c1N
ACDLabs 12.01O=C(c3c(N)n(nc3c1nc2c(cc1)cccc2)C(C)(C)C)N
FormulaC17 H19 N5 O
Name5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL3109007
DrugBank
ZINCZINC000095920977
PDB chain4m84 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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PDB4m84 Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.
Resolution1.998 Å
Binding residue
(original residue number in PDB)		L57 G58 V65 A78 K80 M112 L126 L181
Binding residue
(residue number reindexed from 1)		L14 G15 V22 A35 K37 M69 L83 L138
Annotation score1
Binding affinityMOAD: ic50=0.049uM
PDBbind-CN: -logKd/Ki=7.31,IC50=49nM
BindingDB: IC50=49.0nM
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:4m84, PDBe:4m84, PDBj:4m84
PDBsum4m84
PubMed24494061
UniProtQ9BJF5

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