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DB00806 : pentoxifylline

Approved drug pentoxifylline ... 6 targets DB00806

Generic name: pentoxifylline PDB Het Group: PNX
 
4 structures in PDB
Brand name(s): azupentat, dimethyloxohexylxanthine, durapental, oxpentifylline, pentoxyphyline, pentoxifyllin, pentoxil, pentoxiphyllium, pentoxyfylline, pentoxyphylline, rentylin, torental, trental, vazofirin.
Formula: C13H18N4O3
IUPAC Formula: 3,7-Dimethyl-1-(5-Oxohexyl)-2,3,6,7-Tetrahydro-1h-Purine-2,6-Dione
PDB name: 3,7-Dimethyl-1-(5-Oxohexyl)-3,7-Dihydro-1h-Purine-2,6-Dione

6
There are 6 target proteins defined in DrugBank for this drug.
 5 
5 of these target proteins have one or more structures in the PDB.
 1 
There is 1 PDB structure of the drug molecule bound to its target protein.
 3 
There are 3 PDB structures 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: Q07343 (PDE4B_HUMAN)  -  CAMP-specific 3',5'-cyclic phosphodiesterase 4B
  No Pfam domain assignments available for this protein.
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 pentoxifylline bound to this target protein, although there are 36 entries of the target protein (click the orange, plus icon for a list).
DrugBank drug Target 2:   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 3:   UniProt id: O76074 (PDE5A_HUMAN)  -  CGMP-specific 3',5'-cyclic phosphodiesterase
UniProt id: O76074    874 a.a.  
1. 3lfv A,B     391 a.a. 380   X-ray 2.80 Å
  2. 3mf0 A,B     378 a.a. 376   X-ray 3.10 Å
  3. 2h44 A     326 a.a. 326   X-ray 1.80 Å
  4. 2h42 A,B,C     326 a.a. 326   X-ray 2.30 Å
  5. 1udt A     313 a.a. 313   X-ray 2.30 Å
   more ...
There are no PDB entries containing pentoxifylline bound to this target protein, although there are 34 entries of the target protein (click the orange, plus icon for a list).
DrugBank drug Target 4:   UniProt id: P27815 (PDE4A_HUMAN)  -  CAMP-specific 3',5'-cyclic phosphodiesterase 4A
UniProt id: P27815    885 a.a.  
3tvx A,B   334 a.a. 333   X-ray 2.84 Å
The PDB contains 1 entry of pentoxifylline bound to this target protein and 3 entries of this target protein in all (click on orange, plus icon for list).
DrugBank drug Target 5:   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 pentoxifylline 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 6:   UniProt id: P21589 (5NTD_HUMAN)  -  5'-nucleotidase
UniProt id: P21589    573 a.a.  
1. 4h1s A,B     521 a.a. 521   X-ray 2.20 Å
  2. 4h2i A     524 a.a. 518   X-ray 2.00 Å
  3. 4h2g A     524 a.a. 516   X-ray 1.55 Å
  4. 4h2f A     524 a.a. 516   X-ray 1.85 Å
  5. 4h1y P     524 a.a. 515   X-ray 1.58 Å
There are no PDB entries containing pentoxifylline bound to this target protein, although there are 6 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 pentoxifylline bound in the PDB

There are 2 "non-target" proteins in the PDB containing the pentoxifylline molecule bound. That is, the UniProt code for the proteins is missing or does not match any of the drug targets listed above.

Protein 1:   UniProt id: Q873X9 ()  -  Endochitinase B1 OS=Neosartorya fumigata GN=chiB1 PE=1 SV=1
UniProt id: Q873X9    432 a.a.  
2a3c A,B   395 a.a. 395   X-ray 2.07 Å
The PDB contains 1 entry of pentoxifylline bound to this protein
Protein 2:   UniProt id: Q9AMP1 ()  -  Chitinase A OS=Vibrio harveyi GN=chiA PE=1 SV=1
UniProt id: Q9AMP1    849 a.a.  
1. 3aru A   570 a.a. 569   X-ray 1.90 Å
  2. 3arr A   567 a.a. 567   X-ray 1.65 Å
The PDB contains 2 entries of pentoxifylline 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.

Where there is more than one PDB model for a given UniProt sequence, the models are ordered by: 1. decreasing order of similarity to the UniProt sequence, 2. X-ray structures (in order of increasing resolution), NMR structures, and theoretical models. Clicking on any PDB code take you to the corresponding PDBsum page.

 

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