Structure of PDB 3hzt Chain A Binding Site BS01

Receptor Information

>3hzt Chain A (length=421) Species: 508771 (Toxoplasma gondii ME49)

SDRYQRVKKLGSGAYGEVLLCKDKLTGAERAIKIIKKSSVTTTSNSGALL
DEVAVLKQLDHPNIMKLYEFFEDKRNYYLVMEVYRGGELFDEIILRQKFS
EVDAAVIMKQVLSGTTYLHKHNIVHRDLKPENLLLESKSRDALIKIVDFG
LSAHFEVGTAYYIAPEVLRKKYDEKCDVWSCGVILYILLCGYPPFGGQTD
QEILKRVEKGKFSFDPPDWTQVSDEAKQLVKLMLTYEPSKRISAEEALNH
PWIVKFCSQVGKHALTGALGNMKKFQSSQKLAQAAMLFMGSKLTTLEETK
ELTQIFRQLDNNGDGQLDRKELIEGYRKLMQWSSQIEAEVDHILQSVDFR
NGYIEYSEFVTVCMDKQLLLSRERLLAAFQQFDSDGSGKITNEELGRLFG
VTEGEVDFEEFVEMMQKICDV

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 3hzt Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hzt Structures of apicomplexan calcium-dependent protein kinases reveal mechanism of activation by calcium.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D394 N396 D398 Q400 Y447
• Binding residue (residue number reindexed from 1): D310 N312 D314 Q316 Y353
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D199 K201 E203 N204 D220 T239
• Catalytic site (residue number reindexed from 1): D127 K129 E131 N132 D148 T159
• 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:3hzt, PDBe:3hzt, PDBj:3hzt
• PDBsum: 3hzt
• PubMed: 20436473
• UniProt: Q3HNM6