Structure of PDB 5t6a Chain A Binding Site BS01

Receptor Information
>5t6a Chain A (length=431) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKE
SLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRK
RFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRII
DFGLSTHFEAKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLS
GCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSM
RISARDALDHEWIQTYTKPSLDNAILNIRQFQGTQKLAQAALLYMGSKLT
SQDETKELTAIFHKMDGDGQLRAELIEGYKELMVEHEVDQVLDAVDEYSE
FVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSDVDSET
WKSVLSEVDKNNDGEVDFDEFQQMLLKLCGN
Ligand information
Ligand ID5GA
InChIInChI=1S/C17H10ClFN4S/c18-10-8-9(3-4-11(10)19)15-16(24-17(20)23-15)14-6-5-12-13(22-14)2-1-7-21-12/h1-8H,(H2,20,23)
InChIKeyQPTHMBUJLWRYEC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c4c(ccc1c3c(c2cc(c(cc2)F)Cl)nc(N)s3)nccc4
CACTVS 3.385Nc1sc(c2ccc3ncccc3n2)c(n1)c4ccc(F)c(Cl)c4
OpenEye OEToolkits 1.9.2c1cc2c(ccc(n2)c3c(nc(s3)N)c4ccc(c(c4)Cl)F)nc1
FormulaC17 H10 Cl F N4 S
Name4-(3-chloro-4-fluorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
ChEMBLCHEMBL4204551
DrugBank
ZINCZINC000263620948
PDB chain5t6a 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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PDB5t6a Crystal Structure of TgCDPK1 from toxoplasma gondii complexed with SGC-1-9
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L57 G60 V65 A78 M112 L126 Y131 L181 I194
Binding residue
(residue number reindexed from 1)		L13 G16 V21 A34 M68 L82 Y87 L137 I150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D174 K176 E178 N179 D195 T214
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D151 T169
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:5t6a, PDBe:5t6a, PDBj:5t6a
PDBsum5t6a
PubMed
UniProtQ9BJF5

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