Structure of PDB 5t6i Chain A Binding Site BS01

Receptor Information
>5t6i Chain A (length=427) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKVKQKTDKES
LLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKR
FSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKANIRIIDF
GLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSG
CPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMR
ISARDALDHEWIQTYTVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTS
DETKELTAIFKMDDGQLDRAELIEGYKELEHEVDQVLDAVDIEYSEFVTV
AMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSV
LSEVDKNNDGEVDFDEFQQMLLKLCGN
Ligand information
Ligand ID5GB
InChIInChI=1S/C18H14N4S/c1-11-4-2-5-12(10-11)16-17(23-18(19)22-16)15-8-7-13-14(21-15)6-3-9-20-13/h2-10H,1H3,(H2,19,22)
InChIKeyDKLCXLVLUXDLJI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cccc(c1)c2c(sc(n2)N)c3ccc4c(n3)cccn4
ACDLabs 12.01n1c4c(ccc1c3c(c2cc(ccc2)C)nc(N)s3)nccc4
CACTVS 3.385Cc1cccc(c1)c2nc(N)sc2c3ccc4ncccc4n3
FormulaC18 H14 N4 S
Name4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
ChEMBLCHEMBL4209540
DrugBank
ZINCZINC000263620358
PDB chain5t6i Chain A Residue 1000 [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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PDB5t6i Crystal Structure of CDPK1 from toxoplasma gondii complexed with SGC-1-19
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L57 V65 A78 K80 M112 L126 Y131 L181 I194
Binding residue
(residue number reindexed from 1)		L14 V22 A35 K37 M67 L81 Y86 L136 I148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D174 K176 E178 N179 D195 T214
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D149 T168
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:5t6i, PDBe:5t6i, PDBj:5t6i
PDBsum5t6i
PubMed
UniProtQ9BJF5

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