Structure of PDB 3mwu Chain A Binding Site BS05

Receptor Information
>3mwu Chain A (length=447) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQGTFAERYNIVCMLGKGSFGEVLKCKDRITQQEYAVKVINKASAKNK
DTSTILREVELLKKLDHPNIMKLFEILEDSSSFYIVGELYTGGELFDEII
KRKRFSEHDAARIIKQVFSGITYMHKHNIVHRDLKPENILLESKEKDCDI
KIIDFGLSTCFQQNDRIGTAYYIAPEVLRGTYDEKCDVWSAGVILYILLS
GTPPFYGKNEYDILKRVETGKYAFDLPQWRTISDDAKDLIRKMLTFHPSL
RITATQCLEHPWIQKYSSETPTISDLPSLESAMTNIRQFQAEKKLAQAAL
LYMASKLTTLDETKQLTEIFRKLDTNNDGMLDRDELVRGYHEFMRLKGVD
SNSLIQNEGSTIEDQIDSLMPLLDMDGSGSIEYSEFIASAIDRTILLSRE
RMERAFKMFDKDGSGKISTKELEQVDNNKDGEVDFNEFVEMLQNFVR
Ligand information
Ligand IDBK3
InChIInChI=1S/C22H24N6/c23-21-20-19(12-17-6-3-5-16-4-1-2-7-18(16)17)27-28(22(20)26-14-25-21)13-15-8-10-24-11-9-15/h1-7,14-15,24H,8-13H2,(H2,23,25,26)
InChIKeyMMRLNUFECMEMSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cccc2Cc3c4c(ncnc4n(n3)CC5CCNCC5)N
CACTVS 3.370Nc1ncnc2n(CC3CCNCC3)nc(Cc4cccc5ccccc45)c12
ACDLabs 12.01n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)CC5CCNCC5)N
FormulaC22 H24 N6
Name3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL1231372
DrugBank
ZINCZINC000058655566
PDB chain3mwu Chain A Residue 561 [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]
PDB3mwu Discovery of Potent and Selective Inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) from C. parvum and T. gondii.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		A103 K105 M136 I150 Y155 E159 L205 D219
Binding residue
(residue number reindexed from 1)		A38 K40 M71 I85 Y90 E94 L140 D154
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,IC50=9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 E202 N203 D219 T238
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D154 T169
Enzyme Commision number 2.7.11.17: calcium/calmodulin-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005509 calcium ion binding
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3mwu, PDBe:3mwu, PDBj:3mwu
PDBsum3mwu
PubMed21116453
UniProtA3FQ16

[Back to BioLiP]