Structure of PDB 4y5q Chain A Binding Site BS01

Receptor Information

>4y5q Chain A (length=449) Species: 353152 (Cryptosporidium parvum Iowa II)

LYFQGTFAERYNIVCMLGKGSFGEVLKCKDRITQQEYAVKVINKASAKNK
DTSTILREVELLKKLDHPNIMKLFEILEDSSSFYIVGELYTGGELFDEII
KRKRFSEHDAARIIKQVFSGITYMHKHNIVHRDLKPENILLESKEKDCDI
KIIDFGLSTCFQQNTDRIGTAYYIAPEVLRGTYDEKCDVWSAGVILYILL
SGTPPFYGKNEYDILKRVETGKYAFDLPQWRTISDDAKDLIRKMLTFHPS
LRITATQCLEHPWIQKYSSETPTISDLPSLESAMTNIRQFQAEKKLAQAA
LLYMASKLTTLDETKQLTEIFRKLDTNNDGMLDRDELVRGYHEFMRLKGV
DSNSGSTIEDQIDSLMPLLDMDGSGSIEYSEFIASAIDRTILLSRERMER
AFKMFDKDGSGKISTKELFKLFSEQVDNNKDGEVDFNEFVEMLQNFVRN

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: 4y5q Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4y5q Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D393 N395 D397 M399 E404
• Binding residue (residue number reindexed from 1): D325 N327 D329 M331 E336
• Annotation score: 4

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 T170

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:4y5q, PDBe:4y5q, PDBj:4y5q
• PDBsum: 4y5q
• UniProt: A3FQ16