Structure of PDB 4tzr Chain A Binding Site BS01

Receptor Information
>4tzr Chain A (length=461) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSTAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKT
DKESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEII
SRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANI
RIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILY
ILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTY
VPSMRISARDALDHEWIQTYTKDVPSLDNAILNIRQFQGTQKLAQAALLY
MGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDAS
MLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERA
FRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDE
FQQMLLKLCGN
Ligand information
Ligand IDUW2
InChIInChI=1S/C21H22N6O2/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24)
InChIKeyNJEBVFDXJAFAGB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(Cn1c2c(c(n1)c3ccc4c(c3)ccc(n4)OC5CC5)c(ncn2)N)O
ACDLabs 12.01n1c(c2c(nc1)n(nc2c5cc4ccc(OC3CC3)nc4cc5)CC(O)(C)C)N
CACTVS 3.385CC(C)(O)Cn1nc(c2ccc3nc(OC4CC4)ccc3c2)c5c(N)ncnc15
FormulaC21 H22 N6 O2
Name1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
ChEMBLCHEMBL4536241
DrugBank
ZINCZINC000098209515
PDB chain4tzr 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4tzr Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K59 V65 A78 K80 M112 L126 Y131 L181 I194
Binding residue
(residue number reindexed from 1)		K18 V24 A37 K39 M71 L85 Y90 L140 I153
Annotation score1
Binding affinityBindingDB: EC50=470nM,IC50=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D174 K176 E178 N179 D195 T214
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D154 T173
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4tzr, PDBe:4tzr, PDBj:4tzr
PDBsum4tzr
PubMed27309760
UniProtQ9BJF5

[Back to BioLiP]