Structure of PDB 4zex Chain A Binding Site BS01

Receptor Information

>4zex Chain A (length=290) Species: 36329 (Plasmodium falciparum 3D7)

HHMHEIVDKNGKKVQKNNLNDEIKIIFTALDGTLLNSENKVSEQNLESLI
RAQEKGIKVVIATGRSIFSVENVIGEHVKKNRISLLPGIYMNGCVTFDEK
GSRVIDRIMNNDLKMEIHEFSKQINISKYAIWFCLEKTYCFEINDCIREY
MEVEALNPDVIEDNMLEGLTVYKVLFSLPENILENTLKLCREKFSHRINV
ANTFQSYVELFHQHTNKFEGVKEICKYYNISLNNALAMGDGENDIEMLSG
LTHSVGVHNASEKVKNSAAYVGPSNNEHAISHVLKTFCDI

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: 4zex Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zex Cap-domain closure enables diverse substrate recognition by the C2-type haloacid dehalogenase-like sugar phosphatase Plasmodium falciparum HAD1.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D29 D238
• Binding residue (residue number reindexed from 1): D31 D240
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.8.1.-

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding
• GO:0050308 sugar-phosphatase activity

Biological Process

• GO:0010323 negative regulation of isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
• GO:0016311 dephosphorylation

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4zex, PDBe:4zex, PDBj:4zex
• PDBsum: 4zex
• PubMed: 26327372
• UniProt: Q8IJ74