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DB06777 : chenodeoxycholic acid

Approved drug chenodeoxycholic acid ... 1 target DB06777

Generic name: chenodeoxycholic acid PDB Het Group: JN3
 
2 structures in PDB
Brand name(s): chenix, chenodal, chenodiol.
Formula: C24H40O4
IUPAC Formula: (4r)-4-[(1s,2s,5r,7s,9r,10r,11s,14r,15r)-5,9-Dihydroxy-2,15-
Dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-Yl]pentanoic acid
PDB name: Chenodeoxycholic acid

1
There is 1 target protein defined in DrugBank for this drug.
 1 
The target protein has one or more structures in the PDB.
 2 
There are 2 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: Q96RI1 (NR1H4_HUMAN)  -  Bile acid receptor
UniProt id: Q96RI1    485 a.a.  
1. 3dct A     229 a.a. 229   X-ray 2.50 Å
  2. 3ruu A     229 a.a. 229   X-ray 2.50 Å
  3. 3hc5 A     229 a.a. 229   X-ray 2.60 Å
  4. 3dcu A     229 a.a. 229   X-ray 2.95 Å
  5. 3rut A     229 a.a. 229   X-ray 3.00 Å
   more ...
There are no PDB entries containing chenodeoxycholic acid bound to this target protein, although there are 24 entries of the target protein (click the orange, plus icon for a list).

Key:    PfamA domain  PfamB domain  Secondary structure  Bound drug molecule

 

Other proteins with chenodeoxycholic acid bound in the PDB

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

Protein 1:   UniProt id: P80226 ()  -  Fatty acid-binding protein, liver OS=Gallus gallus GN=FABP1 PE=1 SV=2
UniProt id: P80226    125 a.a.  
2jn3 A   125 a.a. 125   NMR  
The PDB contains 1 entry of chenodeoxycholic acid bound to this protein
Protein 2:   UniProt id: Q56026 ()  -  Cell invasion protein SipD OS=Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) GN=sipD PE=1 SV=1
UniProt id: Q56026    342 a.a.  
3o02 A   283 a.a. 280   X-ray 1.90 Å
The PDB contains 1 entry of chenodeoxycholic acid 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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