Structure of PDB 4ofz Chain A Binding Site BS01

Receptor Information

>4ofz Chain A (length=418) Species: 6279 (Brugia malayi)

QTVDDFKNLMYKMQETRRAIVFALLNEKDLTKDDVEILKRAYEKLTDNFQ
REMCTLTTKLSVNIGDETRGLEKDLKYLDALMNIRREEPNLLWPIIMSRV
DLFSILANYHPKGKETFLKEYEDTVKFLKTFISSEAITGKKPIFITDWDG
TMKDYCSQYATNLQPVYSAVGMTRFAASFTRISAVLTAGPLRGPGILDLT
AMPIDGPVMFSGSWGREWWLSGKRVVHQDGITDEGFNALQRLDDEMKDLL
HTSPFALVGSGVQRKVDRLTLGVQTVCHHVTSELSNRYQMAVKERMHNSQ
ILVFDPSTELEVEVVAHNSGIIWNKGNGVERLIKSLGDSLQSPGKILICG
DTLSDIPMVRQAVKQNPDGVLAIFVGAKMSLREEVKQVIGDESRCCFVSC
PDVIHAAMSQILNEHCIG

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: 4ofz Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ofz Structure of the Trehalose-6-phosphate Phosphatase from Brugia malayi Reveals Key Design Principles for Anthelmintic Drugs.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): D213 D215 D424
• Binding residue (residue number reindexed from 1): D147 D149 D351
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.3.12: trehalose-phosphatase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0004805 trehalose-phosphatase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0005992 trehalose biosynthetic process
• GO:0016311 dephosphorylation
• GO:1901136 carbohydrate derivative catabolic process

External links

• PDB: RCSB:4ofz, PDBe:4ofz, PDBj:4ofz
• PDBsum: 4ofz
• PubMed: 24992307
• UniProt: A8NS89|GOB1_BRUMA Trehalose-phosphatase (Gene Name=Bm1_08695)