Structure of PDB 3i7b Chain A Binding Site BS01

Receptor Information
>3i7b Chain A (length=459) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKES
LLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKR
FSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIID
FGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLS
GCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSM
RISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAALL
YMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDA
SMSAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFR
MFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQ
QMLLKLCGN
Ligand information
Ligand IDBK1
InChIInChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
InChIKeyQFGDRGRJMYSRIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)C(C)C)N
OpenEye OEToolkits 1.7.0CC(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N
CACTVS 3.352CC(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
FormulaC19 H19 N5
Name1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
4-Amino-1-iso-propyl-3-(1-naphthylmethyl)pyrazolo[3,4-d]pyrimidine
ChEMBLCHEMBL1231370
DrugBank
ZINCZINC000058638497
PDB chain3i7b Chain A Residue 701 [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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PDB3i7b Toxoplasma gondii calcium-dependent protein kinase 1 is a target for selective kinase inhibitors.
Resolution1.988 Å
Binding residue
(original residue number in PDB)		V65 A78 K80 M112 L126 V130 Y131 L181 I194 D195
Binding residue
(residue number reindexed from 1)		V20 A33 K35 M67 L81 V85 Y86 L136 I149 D150
Annotation score1
Binding affinityMOAD: ic50=0.066uM
PDBbind-CN: -logKd/Ki=7.18,IC50=0.066uM
BindingDB: IC50=128nM
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 T169
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:3i7b, PDBe:3i7b, PDBj:3i7b
PDBsum3i7b
PubMed20436472
UniProtQ9BJF5

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