Structure of PDB 5cm7 Chain B Binding Site BS03

Receptor Information

>5cm7 Chain B (length=304) Species: 470 (Acinetobacter baumannii)

AEFSIIDQYFNRQSHPDVALGIGDDSALITPPPNQQLVICADTLVAGRHF
PLETSPHAIGWKSVAVNLSDIAAMGAKPHSILLAISLPQVDHEWLEGFSQ
GIYDCCNQFGVALIGGDTTQGPHLTITVTAMGWIETGKAVLRSGAKVGDY
VCVSGQIGDAAYGLQHLGHSLQQRLDYPTPRCKLGEELKGLASSMIDVSD
GLAQDLGHILKASKVGARLILEKLPVDPVLQQIEEQQRWQYALAGGDDYE
LCFTITPQNYEKLLQKQLDVKITMIGQIVEQTKLTFEHLGSDYPLQIHGY
QHFA

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: 5cm7 Chain B Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5cm7 Crystal structures of thiamine monophosphate kinase from Acinetobacter baumannii in complex with substrates and products.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): D71 D198
• Binding residue (residue number reindexed from 1): D70 D197
• 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:5cm7, PDBe:5cm7, PDBj:5cm7
• PDBsum: 5cm7
• PubMed: 30867460
• UniProt: A0A0D5YC82