Structure of PDB 3c9s Chain A Binding Site BS02

Receptor Information

>3c9s Chain A (length=304) Species: 63363 (Aquifex aeolicus)

GSFTMRLKELGEFGLIDLIKKTLESKVIGDDTAPVEYCSKKLLLTTDVLN
EGVHFLRSYIPEAVGWKAISVNVSDVIANGGLPKWALISLNLPEDLEVSY
VERFYIGVKRACEFYKCEVVGGNISKSEKIGISVFLVGETERFVGRDGAR
LGDSVFVSGTLGDSRAGLELLLMEKEEYEPFELALIQRHLRPTARIDYVK
HIQKYANASMDISDGLVADANHLAQRSGVKIEILSEKLPLSNELKMYCEK
YGKNPIEYALFGGEDYQLLFTHPKERWNPFLDMTEIGRVEEGEGVFVDGK
KVEP

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: 3c9s Chain A Residue 902

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3c9s Structural studies of thiamin monophosphate kinase in complex with substrates and products.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): D27 D71 D207
• Binding residue (residue number reindexed from 1): D31 D75 D211
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.4.16: thiamine-phosphate kinase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0005524 ATP binding
• GO:0009030 thiamine-phosphate kinase activity
• GO:0016301 kinase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009228 thiamine biosynthetic process
• GO:0009229 thiamine diphosphate biosynthetic process
• GO:0016310 phosphorylation

External links

• PDB: RCSB:3c9s, PDBe:3c9s, PDBj:3c9s
• PDBsum: 3c9s
• PubMed: 18311927
• UniProt: O67883|THIL_AQUAE Thiamine-monophosphate kinase (Gene Name=thiL)