Structure of PDB 5dvr Chain A Binding Site BS01

Receptor Information
>5dvr Chain A (length=386) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKVKQKTDKES
LLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKR
FSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIID
FGLSTHFEAKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSG
CPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMR
ISARDALDHEWIQTYPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSET
KELEHEVDVAMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSD
VDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKLCGN
Ligand information
Ligand ID5G9
InChIInChI=1S/C17H11ClN4S/c18-11-4-1-3-10(9-11)15-16(23-17(19)22-15)14-7-6-12-13(21-14)5-2-8-20-12/h1-9H,(H2,19,22)
InChIKeyJVXFJMXCRSAZFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)c2c(sc(n2)N)c3ccc4c(n3)cccn4
CACTVS 3.385Nc1sc(c2ccc3ncccc3n2)c(n1)c4cccc(Cl)c4
ACDLabs 12.01n1c(ccc2ncccc12)c4c(c3cc(Cl)ccc3)nc(N)s4
FormulaC17 H11 Cl N4 S
Name4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine;
GW780159X
ChEMBLCHEMBL365663
DrugBank
ZINCZINC000013582004
PDB chain5dvr 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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PDB5dvr Crystal Structure of TgCDPK1 From Toxoplasma Gondii complexed with GW780159X
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L57 G60 V65 A78 M112 L126 Y131 L181 I194 D195
Binding residue
(residue number reindexed from 1)		L14 G17 V22 A35 M67 L81 Y86 L136 I149 D150
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 D150 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:5dvr, PDBe:5dvr, PDBj:5dvr
PDBsum5dvr
PubMed
UniProtQ9BJF5

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