Structure of PDB 5jms Chain A Binding Site BS01

Receptor Information
>5jms Chain A (length=447) 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
SMRISARDALDHEWIQTYTKVPSLDNAILNIRQFQGTQKLAQAALLYMGS
KLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDAMLDA
SAVEHEVDQVLDAVIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGK
ISSTELATIFGVSDVDSETWKSVLSEVDDGEVDFDEFQQMLLKLCGN
Ligand information
Ligand ID6LP
InChIInChI=1S/C17H17ClN6/c18-13-2-1-3-14(11-13)23-17-22-8-5-15(24-17)12-4-7-20-16(10-12)21-9-6-19/h1-5,7-8,10-11H,6,9,19H2,(H,20,21)(H,22,23,24)
InChIKeyOGZKVNUWPYUXNL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(nc(ncc1)Nc2cc(ccc2)Cl)c3cc(ncc3)NCCN
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCN
CACTVS 3.385NCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2
FormulaC17 H17 Cl N6
NameN~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)ethane-1,2-diamine
ChEMBLCHEMBL584384
DrugBank
ZINCZINC000001541870
PDB chain5jms 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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PDB5jms Crystal structure of TgCDPK1bount to CGP060476
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L57 V65 K80 M112 Y131 L181 I194 D195
Binding residue
(residue number reindexed from 1)		L14 V22 K37 M69 Y88 L138 I151 D152
Annotation score1
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 ?
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:5jms, PDBe:5jms, PDBj:5jms
PDBsum5jms
PubMed
UniProtQ9BJF5

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