Structure of PDB 4mx9 Chain A Binding Site BS01

Receptor Information
>4mx9 Chain A (length=459) Species: 572307 (Neospora caninum Liverpool) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTD
KESLLREVQLLKQLDHPNIMKLYEFFEDKGYYYLVGEVYTGGELFDEIIS
RKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIR
IIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYI
LLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYV
PSMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQA
ALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMKSML
DASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFR
MFDSDNSGKISSSELATIFGVSDVDSETWKNVLAEVDKNNDGEVDFDEFQ
QMLLKLCGN
Ligand information
Ligand ID2E8
InChIInChI=1S/C24H28N6O/c1-3-31-20-7-6-17-12-19(5-4-18(17)13-20)22-21-23(25)26-15-27-24(21)30(28-22)14-16-8-10-29(2)11-9-16/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H2,25,26,27)
InChIKeyKONPIFGGWNMOKY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
OpenEye OEToolkits 1.7.6CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC5CCN(C)CC5)N
FormulaC24 H28 N6 O
Name3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL2078876
DrugBank
ZINCZINC000084687176
PDB chain4mx9 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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PDB4mx9 Neospora caninum Calcium-Dependent Protein Kinase 1 Is an Effective Drug Target for Neosporosis Therapy.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		V64 A77 K79 M111 L125 Y130 E134 D194
Binding residue
(residue number reindexed from 1)		V23 A36 K38 M70 L84 Y89 E93 D153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.59,IC50=2.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D173 K175 E177 N178 D194 T213
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:4mx9, PDBe:4mx9, PDBj:4mx9
PDBsum4mx9
PubMed24681759
UniProtF0V9W9

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