Structure of PDB 6bfa Chain A Binding Site BS01

Receptor Information
>6bfa Chain A (length=464) 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
SMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAA
LLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQ
DASMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERL
ERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVD
FDEFQQMLLKLCGN
Ligand information
Ligand IDUW5
InChIInChI=1S/C22H23N5O2/c1-22(2,28)11-27-21-18(20(23)24-12-25-21)19(26-27)15-4-3-14-10-17(29-16-7-8-16)6-5-13(14)9-15/h3-6,9-10,12,16,28H,7-8,11H2,1-2H3,(H2,23,24,25)
InChIKeyNYCAEKAKFOSFFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)Cn1nc(c2ccc3cc(OC4CC4)ccc3c2)c5c(N)ncnc15
OpenEye OEToolkits 2.0.6CC(C)(Cn1c2c(c(n1)c3ccc4cc(ccc4c3)OC5CC5)c(ncn2)N)O
ACDLabs 12.01OC(Cn2c1ncnc(c1c(n2)c3ccc4c(c3)ccc(c4)OC5CC5)N)(C)C
FormulaC22 H23 N5 O2
Name1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol;
UW1553
ChEMBLCHEMBL4571877
DrugBank
ZINC
PDB chain6bfa 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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PDB6bfa 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.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L57 G58 V65 A78 K80 M112 L126 Y131 L181 I194 D195
Binding residue
(residue number reindexed from 1)		L14 G15 V22 A35 K37 M69 L83 Y88 L138 I151 D152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,IC50=0.001uM
BindingDB: IC50=1.000nM
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 2.7.11.17: calcium/calmodulin-dependent protein kinase.
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:6bfa, PDBe:6bfa, PDBj:6bfa
PDBsum6bfa
PubMed27309760
UniProtA0A0F7UUA6

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