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DB01412 : theobromine

Approved drug theobromine ... 3 targets DB01412

Generic name: theobromine PDB Het Group: 37T
 
1 structure in PDB
Brand name(s): none.
Formula: C7H8N4O2
IUPAC Formula: 3,7-Dimethyl-2,3,6,7-Tetrahydro-1h-Purine-2,6-Dione
PDB name: Theobromine

3
There are 3 target proteins defined in DrugBank for this drug.
 2 
2 of these target proteins have one or more structures in the PDB.
 1 
There is 1 PDB structure containing the drug molecule bound to a protein that is not specified as a target.
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Target proteins

DrugBank drug Target 1:   UniProt id: P30542 (AA1R_HUMAN)  -  Adenosine A1 receptor
UniProt id: P30542    326 a.a.  
 
There are no structures of the target protein in the PDB (click icon on left for list of closest matches)
DrugBank drug Target 2:   UniProt id: P29274 (AA2AR_HUMAN)  -  Adenosine A2a receptor
UniProt id: P29274    411 a.a.  
1. 1upe A     304 a.a. 303   Theor. model
  2. 2ydv A     315 a.a. 302   X-ray 2.60 Å
  3. 3vg9 A     297 a.a. 297   X-ray 2.70 Å
  4. 2ydo A     309 a.a. 297   X-ray 3.00 Å
  5. 3vga A     296 a.a. 296   X-ray 3.10 Å
   more ...
There are no PDB entries containing theobromine bound to this target protein, although there are 14 entries of the target protein (click the orange, plus icon for a list).
DrugBank drug Target 3:   UniProt id: Q07343 (PDE4B_HUMAN)  -  CAMP-specific 3',5'-cyclic phosphodiesterase 4B
UniProt id: Q07343    735 a.a.  
1. 3g45 A,B     371 a.a. 371   X-ray 2.63 Å
  2. 3hmv A,B     351 a.a. 350   X-ray 2.23 Å
  3. 1f0j A,B     351 a.a. 349   X-ray 1.77 Å
  4. 1jp1 A     351 a.a. 349   Theor. model
  5. 1jp2 A     351 a.a. 349   Theor. model
   more ...
There are no PDB entries containing theobromine bound to this target protein, although there are 36 entries of the target protein (click the orange, plus icon for a list).

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.

 

Other proteins with theobromine bound in the PDB

There is 1 "non-target" protein in the PDB containing the theobromine molecule bound. That is, the UniProt code for the protein is missing or does not match any of the drug targets listed above.

Protein 1:   UniProt id: A4GE70 ()  -  3,7-dimethylxanthine N-methyltransferase OS=Coffea canephora GN=DXMT1 PE=1 SV=1
UniProt id: A4GE70    383 a.a.  
2efj A   348 a.a. 348   X-ray 2.00 Å
The PDB contains 1 entry of theobromine bound to this protein

Key:    PfamA domain  Secondary structure  Bound drug molecule

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

 

Structure selection

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