Structure of PDB 3mwu Chain A Binding Site BS04

Receptor Information

>3mwu Chain A (length=447) Species: 353152 (Cryptosporidium parvum Iowa II)

LYFQGTFAERYNIVCMLGKGSFGEVLKCKDRITQQEYAVKVINKASAKNK
DTSTILREVELLKKLDHPNIMKLFEILEDSSSFYIVGELYTGGELFDEII
KRKRFSEHDAARIIKQVFSGITYMHKHNIVHRDLKPENILLESKEKDCDI
KIIDFGLSTCFQQNDRIGTAYYIAPEVLRGTYDEKCDVWSAGVILYILLS
GTPPFYGKNEYDILKRVETGKYAFDLPQWRTISDDAKDLIRKMLTFHPSL
RITATQCLEHPWIQKYSSETPTISDLPSLESAMTNIRQFQAEKKLAQAAL
LYMASKLTTLDETKQLTEIFRKLDTNNDGMLDRDELVRGYHEFMRLKGVD
SNSLIQNEGSTIEDQIDSLMPLLDMDGSGSIEYSEFIASAIDRTILLSRE
RMERAFKMFDKDGSGKISTKELEQVDNNKDGEVDFNEFVEMLQNFVR

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 3mwu Chain A Residue 554

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3mwu Discovery of Potent and Selective Inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) from C. parvum and T. gondii.
• Resolution: 1.98 Å
• Binding residue (original residue number in PDB): D515 N517 D519 E521 E526
• Binding residue (residue number reindexed from 1): D426 N428 D430 E432 E437
• Annotation score: 1

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

External links

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