Structure of PDB 3v5p Chain A Binding Site BS01

Receptor Information
>3v5p Chain A (length=450) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTD
KESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIIS
RKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIR
IIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYI
LLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYV
PSMRISARDALDHEWIQTYTKVPSLDNAILNIRQFQGTQKLAQAALLYMG
SKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASML
DASAVEHEVDQVLDAEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGK
ISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKLCGN
Ligand information
Ligand IDC88
InChIInChI=1S/C19H24N6O/c1-12-9-14(3-4-15(12)26-2)17-16-18(20)22-11-23-19(16)25(24-17)10-13-5-7-21-8-6-13/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H2,20,22,23)
InChIKeyMQULVMDBNSSIMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1C)c2nn(CC3CCNCC3)c4ncnc(N)c24
ACDLabs 12.01n1c(c2c(nc1)n(nc2c3ccc(OC)c(c3)C)CC4CCNCC4)N
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OC)c2c3c(ncnc3n(n2)CC4CCNCC4)N
FormulaC19 H24 N6 O
Name3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL2030558
DrugBank
ZINCZINC000084669858
PDB chain3v5p Chain A Residue 1 [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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PDB3v5p Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V65 A78 K80 M112 Y131 E135 L181 I194 D195
Binding residue
(residue number reindexed from 1)		V23 A36 K38 M70 Y89 E93 L139 I152 D153
Annotation score1
Binding affinityMOAD: Ki=0.0011uM
PDBbind-CN: -logKd/Ki=8.96,Ki=1.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D174 K176 E178 N179 D195 T214
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D153 T172
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:3v5p, PDBe:3v5p, PDBj:3v5p
PDBsum3v5p
PubMed22369268
UniProtQ9BJF5

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