Structure of PDB 3mwu Chain A

Receptor sequence

>3mwuA (length=447) Species: 353152 (Cryptosporidium parvum Iowa II)

LYFQGTFAERYNIVCMLGKGSFGEVLKCKDRITQQEYAVKVINKASAKNK
DTSTILREVELLKKLDHPNIMKLFEILEDSSSFYIVGELYTGGELFDEII
KRKRFSEHDAARIIKQVFSGITYMHKHNIVHRDLKPENILLESKEKDCDI
KIIDFGLSTCFQQNDRIGTAYYIAPEVLRGTYDEKCDVWSAGVILYILLS
GTPPFYGKNEYDILKRVETGKYAFDLPQWRTISDDAKDLIRKMLTFHPSL
RITATQCLEHPWIQKYSSETPTISDLPSLESAMTNIRQFQAEKKLAQAAL
LYMASKLTTLDETKQLTEIFRKLDTNNDGMLDRDELVRGYHEFMRLKGVD
SNSLIQNEGSTIEDQIDSLMPLLDMDGSGSIEYSEFIASAIDRTILLSRE
RMERAFKMFDKDGSGKISTKELEQVDNNKDGEVDFNEFVEMLQNFVR

3D structure

• PDB: 3mwu Discovery of Potent and Selective Inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) from C. parvum and T. gondii.
• Chain: A
• Resolution: 1.98 Å

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.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	CA	A	D393 N395 D397 M399 E404	D324 N326 D328 M330 E335
BS02	CA	A	D443 D445 S447 S449 E451 E454	D374 D376 S378 S380 E382 E385
BS03	CA	A	D479 D481 S483 K485 E490	D410 D412 S414 K416 E421
BS04	CA	A	D515 N517 D519 E521 E526	D426 N428 D430 E432 E437
BS05	BK3	A	A103 K105 M136 I150 Y155 E159 L205 D219	A38 K40 M71 I85 Y90 E94 L140 D154	PDBbind-CN: -logKd/Ki=8.05,IC50=9nM

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0005509 calcium ion binding
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:3mwu, PDBe:3mwu, PDBj:3mwu
• PDBsum: 3mwu
• PubMed: 21116453
• UniProt: A3FQ16