spacer
spacer

Search 

DB00152 : thiamine

Approved nutraceutical thiamine ... 2 targets DB00152

Generic name: thiamine PDB Het Group: VIB
 
12 structures in PDB
Brand name(s): aneurin, antiberiberi factor, betalin s, betaxin, bewon, biamine, vitaneuron.
Formula: C12H17N4Os
IUPAC Formula: 3-[(4-Amino-2-Methylpyrimidin-5-Yl)methyl]-5-(2-Hydroxyethyl)-4-Methyl-1,3-Thiazol-3-Ium
PDB name: 3-(4-Amino-2-Methyl-Pyrimidin-5-Ylmethyl)-5-(2-Hydroxy-Ethyl)-4-Methyl-Thiazol-3-Ium

2
There are 2 target proteins defined in DrugBank for this nutraceutical.
 1 
1 of these target proteins has one or more structures in the PDB.
 1 
There is 1 PDB structure of the nutraceutical molecule bound to its target protein.
 10 
There are 10 PDB structures containing the nutraceutical molecule bound to a protein that is not specified as a target.
Links  
DrugBank
ChEBI
PubChem
MSDChem
Ligand Expo
HIC-Up
Information  
Pharmacology
Indication
Action

 

Target proteins

DrugBank nutraceutical Target 1:   UniProt id: Q9H3S4 (TPK1_HUMAN)  -  Thiamin pyrophosphokinase 1
UniProt id: Q9H3S4    242 a.a.  
1oly A,B   243 a.a. 242   Theor. model
The PDB contains 1 entry of thiamine bound to this target protein and 2 entries of this target protein in all (click on orange, plus icon for list).
DrugBank nutraceutical Target 2:   UniProt id: O60779 (S19A2_HUMAN)  -  Thiamine transporter 1
UniProt id: O60779    497 a.a.  
 
There are no structures of the target protein in the PDB (click icon on left for list of closest matches)

Key:    PfamA domain  PfamB domain  Secondary structure  Bound drug molecule

 

Other proteins with thiamine bound in the PDB

There are 10 "non-target" proteins in the PDB containing the thiamine molecule bound. That is, the UniProt code for the proteins is missing or does not match any of the nutraceutical targets listed above.

Protein 1:   UniProt id: A7FS27 ()  -  Putative thiamine pyridinylase I OS=Clostridium botulinum (strain ATCC 19397 / Type A) GN=CLB_0812 PE=1 SV=1
UniProt id: A7FS27    403 a.a.  
4kys A,B   366 a.a. 365   X-ray 2.18 Å
The PDB contains 1 entry of thiamine bound to this protein
Protein 2:   UniProt id: D8KFM5 ()  -  Uncharacterized protein OS=Lactococcus lactis subsp. cremoris (strain NZ9000) GN=LLNZ_01755 PE=1 SV=1
UniProt id: D8KFM5    181 a.a.  
3rlb A,B   176 a.a. 176   X-ray 2.00 Å
The PDB contains 1 entry of thiamine bound to this protein
Protein 3:   UniProt id: O34664 ()  -  Thiamine pyrophosphokinase OS=Bacillus subtilis (strain 168) GN=thiN PE=1 SV=1
UniProt id: O34664    213 a.a.  
3lm8 A,B,C,D   214 a.a. 212   X-ray 2.60 Å
The PDB contains 1 entry of thiamine bound to this protein
Protein 4:   UniProt id: O34911 ()  -  Putative HMP/thiamine-binding protein YkoF OS=Bacillus subtilis (strain 168) GN=ykoF PE=1 SV=1
UniProt id: O34911    199 a.a.  
1sbr A,B   182 a.a. 180   X-ray 2.30 Å
The PDB contains 1 entry of thiamine bound to this protein
Protein 5:   UniProt id: P04273 ()  -  Major prion protein OS=Mesocricetus auratus GN=PRNP PE=1 SV=1
UniProt id: P04273    253 a.a.  
2lh8 A   104 a.a. 104   NMR  
The PDB contains 1 entry of thiamine bound to this protein
Protein 6:   UniProt id: P35202 ()  -  Thiamine pyrophosphokinase OS=Saccharomyces cerevisiae (strain ATCC 204508 / S288c) GN=THI80 PE=1 SV=1
UniProt id: P35202    318 a.a.  
1ig0 A,B   317 a.a. 317   X-ray 1.80 Å
The PDB contains 1 entry of thiamine bound to this protein
Protein 7:   UniProt id: Q187U0 ()  -  ABC-type transport system, extracellular solute-binding protein OS=Peptoclostridium difficile (strain 630) GN=CD630_19790 PE=1 SV=1
UniProt id: Q187U0    336 a.a.  
4nmy A,B   299 a.a. 299   X-ray 1.90 Å
The PDB contains 1 entry of thiamine bound to this protein
Protein 8:   UniProt id: Q49410 ()  -  High affinity transport system protein p37 OS=Mycoplasma genitalium (strain ATCC 33530 / G-37 / NCTC 10195) GN=p37 PE=1 SV=1
UniProt id: Q49410    367 a.a.  
3myu A,B   333 a.a. 333   X-ray 1.95 Å
The PDB contains 1 entry of thiamine bound to this protein
Protein 9:   UniProt id: Q59N99 ()  -  Putative uncharacterized protein THI80 OS=Candida albicans (strain SC5314 / ATCC MYA-2876) GN=THI80 PE=1 SV=1
UniProt id: Q59N99    328 a.a.  
2hh9 A,B   295 a.a. 295   X-ray 2.10 Å
The PDB contains 1 entry of thiamine bound to this protein
Protein 10:   UniProt id: Q9R0M5 ()  -  Thiamin pyrophosphokinase 1 OS=Mus musculus GN=Tpk1 PE=1 SV=1
UniProt id: Q9R0M5    243 a.a.  
1ig3 A,B   254 a.a. 243   X-ray 1.90 Å
The PDB contains 1 entry of thiamine bound to this protein

Key:    PfamA domain  PfamB domain  Secondary structure  Bound drug molecule

The black crosses on the secondary structure diagrams indicate where the PDB and UniProt sequences differ.

 

Structure selection

Use the checkboxes above to select the structure(s) of interest, and then press the required button below to view:
View 3D structure
Select preferred viewer and click on 3D struct button
AstexViewer™@MSD-EBI
RasMol
STRAP multiple alignment viewer
LIGPLOT diagrams
Press button below for LIGPLOT diagrams of nutraceutical-protein interactions in all selected structures above.

  spacer

spacer