Structure of PDB 4mxa Chain A Binding Site BS01

Receptor Information
>4mxa 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 IDBK7
InChIInChI=1S/C23H26N6O/c1-2-30-19-6-5-16-11-18(4-3-17(16)12-19)21-20-22(24)26-14-27-23(20)29(28-21)13-15-7-9-25-10-8-15/h3-6,11-12,14-15,25H,2,7-10,13H2,1H3,(H2,24,26,27)
InChIKeyDLMBMHOJKBPKLK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC5CCNCC5)N
CACTVS 3.370CCOc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35
OpenEye OEToolkits 1.7.2CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N
FormulaC23 H26 N6 O
Name3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
RM-1-132
ChEMBLCHEMBL2030554
DrugBank
ZINCZINC000084669176
PDB chain4mxa 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]
PDB4mxa Neospora caninum Calcium-Dependent Protein Kinase 1 Is an Effective Drug Target for Neosporosis Therapy.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		V64 A77 K79 M111 L125 E134 I193 D194
Binding residue
(residue number reindexed from 1)		V23 A36 K38 M70 L84 E93 I152 D153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.92,IC50=1.2nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4mxa, PDBe:4mxa, PDBj:4mxa
PDBsum4mxa
PubMed24681759
UniProtF0V9W9

[Back to BioLiP]