Structure of PDB 4yjn Chain A Binding Site BS01

Receptor Information
>4yjn 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
PSMRISARDALDHEWIQTYTKEVPSLDNAILNIRQFQGTQKLAQAALLYM
GSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASM
LDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAF
RMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEF
QQMLLKLCGN
Ligand information
Ligand IDUW4
InChIInChI=1S/C21H25N5O2/c1-21(2,3)26-19(22)17(20(23)27)18(25-26)13-7-9-15-12(11-13)8-10-16(24-15)28-14-5-4-6-14/h7-11,14H,4-6,22H2,1-3H3,(H2,23,27)
InChIKeyBTTULLMSRICKGC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1c(n(C(C)(C)C)nc1c3ccc2nc(ccc2c3)OC4CCC4)N)N
CACTVS 3.385CC(C)(C)n1nc(c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N
OpenEye OEToolkits 1.9.2CC(C)(C)n1c(c(c(n1)c2ccc3c(c2)ccc(n3)OC4CCC4)C(=O)N)N
FormulaC21 H25 N5 O2
Name5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL3769990
DrugBank
ZINCZINC000221703526
PDB chain4yjn 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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PDB4yjn SAR Studies of 5-Aminopyrazole-4-carboxamide Analogues as Potent and Selective Inhibitors of Toxoplasma gondii CDPK1.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L57 G58 V65 A78 M112 L126 Y131 I194 L198
Binding residue
(residue number reindexed from 1)		L15 G16 V23 A36 M70 L84 Y89 I152 L156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.92,IC50=12nM
BindingDB: IC50=12nM
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:4yjn, PDBe:4yjn, PDBj:4yjn
PDBsum4yjn
PubMed26693272
UniProtQ9BJF5

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