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DB00255 : diethylstilbestrol

Approved drug diethylstilbestrol ... 3 targets DB00255

Generic name: diethylstilbestrol PDB Het Group: DES
 
5 structures in PDB
Brand name(s): acnestrol, agostilben, antigestil, bio-des, bufon, climaterine, comestrol, comestrol estrobene, cyren, cyren a, dawe's destrol, desma, destrol, di-estryl, dibestrol 2 premix, diastyl, dibestrol, dicorvin, distilbene, domestrol, dyestrol, estilben, estilbin mco, estril, estrobene, estrogenine, estromenin, estrosyn, follidiene, fonatol, grafestrol, gynopharm, hi-bestrol, idroestril, iscovesco, makarol, menostilbeen, micrest, microest, milestrol, neo-oestranol i, new-estranol 1, oekolp, oestrogenine, oestrol vetag, oestromenin, oestromensil, oestromensyl, oestromienin, oestromon, pabestrol, palestrol, protectona, rumestrol 1, rumestrol 2, sedestran, serral, sexocretin, sibol, sintestrol, stibilium, stil, stil-rol, stilbestroform, stilbestrol, stilbestrone, stilbetin, stilboefral, stilboestroform, stilboestrol, stilbofolin, stilbofollin, stilbol, stilkap, stilphostrol, synestrin, synthestrin, synthoestrin, synthofolin, syntofolin, tampovagan stilboestrol, tylosterone, vagestrol, neo-oestranol 1, strobene.
Formula: C18H20O2
IUPAC Formula: 4-[4-(4-Hydroxyphenyl)hex-3-En-3-Yl]phenol
PDB name: Diethylstilbestrol

3
There are 3 target proteins defined in DrugBank for this drug.
 3 
3 of these target proteins have one or more structures in the PDB.
 2 
There are 2 PDB structures 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: P03372 (ESR1_HUMAN)  -  Estrogen receptor
UniProt id: P03372    594 a.a.  
1. 3erd A,B   246 a.a. 246   X-ray 2.03 Å
  2. 2erd A,B   245 a.a. 245   X-ray 2.03 Å
The PDB contains 2 entries of diethylstilbestrol bound to this target protein and 102 entries of this target protein in all (click on orange, plus icon for list).
DrugBank drug Target 2:   UniProt id: P62508 (ERR3_HUMAN)  -  Estrogen-related receptor gamma
UniProt id: P62508    457 a.a.  
1. 2e2r A     228 a.a. 227   X-ray 1.60 Å
  2. 2zbs A     228 a.a. 227   X-ray 1.80 Å
  3. 2zas A     227 a.a. 227   X-ray 2.00 Å
  4. 2zkc A     227 a.a. 226   X-ray 1.70 Å
  5. 1tfc A,B     226 a.a. 226   X-ray 2.40 Å
   more ...
There are no PDB entries containing diethylstilbestrol bound to this target protein, although there are 16 entries of the target protein (click the orange, plus icon for a list).
DrugBank drug Target 3:   UniProt id: Q92731 (ESR2_HUMAN)  -  Estrogen receptor beta
UniProt id: Q92731    529 a.a.  
1. 3oll A,B     234 a.a. 233   X-ray 1.50 Å
  2. 1l2j A,B     232 a.a. 232   X-ray 2.95 Å
  3. 1u3r A,B     231 a.a. 231   X-ray 2.21 Å
  4. 1nde A     231 a.a. 231   X-ray 3.00 Å
  5. 1qkm A     230 a.a. 230   X-ray 1.80 Å
   more ...
There are no PDB entries containing diethylstilbestrol bound to this target protein, although there are 30 entries of the target protein (click the orange, plus icon for a list).

Key:    PfamA 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 diethylstilbestrol bound in the PDB

There are 2 "non-target" proteins in the PDB containing the diethylstilbestrol 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: P02766 ()  -  Transthyretin OS=Homo sapiens GN=TTR PE=1 SV=1
UniProt id: P02766    146 a.a.  
1. 1tt6 A,B   115 a.a. 115   X-ray 1.80 Å
  2. 1tz8 A,B,C,D   115 a.a. 115   X-ray 1.85 Å
The PDB contains 2 entries of diethylstilbestrol bound to this protein
Protein 2:   UniProt id: P62509 ()  -  Estrogen-related receptor gamma OS=Mus musculus GN=Esrrg PE=1 SV=1
UniProt id: P62509    457 a.a.  
1s9p A,B,C,D   215 a.a. 215   X-ray 2.13 Å
The PDB contains 1 entry of diethylstilbestrol 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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