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Structure of PDB 3mwu Chain A Binding Site BS02

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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3mwu Chain A Residue 552 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		D443 D445 S447 S449 E451 E454
Binding residue
(residue number reindexed from 1)		D374 D376 S378 S380 E382 E385
Annotation score1
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

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Biological Process
External links

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