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DB00608 : chloroquine

Approved drug chloroquine ... 4 targets DB00608

Generic name: chloroquine PDB Het Group: CLQ
 
2 structures in PDB
Brand name(s): amokin, aralen, arechin, arthrochin, artrichin, avlochlor, avloclor, bemaco, bemaphate, bemasulph, benaquin, bipiquin, capquin, chemochin, chingamin, chlorochin, cidanchin, cocartrit, dawaquin, delagil, dichinalex, elestol, gontochin, heliopar, imagon, iroquine, klorokin, lapaquin, malaquin, malaren, malarex, mesylith, neochin, nivachine, nivaquine, nivaquine b, quinachlor, quinagamin, quinagamine, quinercyl, quingamine, quinilon, quinoscan, resochen, resochin, resoquina, resoquine, reumachlor, reumaquin, roquine, sanoquin, silbesan, siragan, solprina, sopaquin, tanakan, tresochin, trochin.
Formula: C18H26Cln3
IUPAC Formula: {4-[(7-Chloroquinolin-4-Yl)amino]pentyl}diethylamine
PDB name: N4-(7-Chloro-Quinolin-4-Yl)-N1,N1-Diethyl-Pentane-1,4-Diamine

4
There are 4 target proteins defined in DrugBank for this drug.
 2 
2 of these target proteins have 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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Pharmacology
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Target proteins

DrugBank drug Target 1:   Bacterial outer membrane
  No Pfam domain assignments available for this protein.
 
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: P09210 (GSTA2_HUMAN)  -  Glutathione S-transferase A2
UniProt id: P09210    221 a.a.  
1. 2vct A,B,C,D,...     221 a.a. 220   X-ray 2.10 Å
  2. 2vcr A,B,C,D,...     221 a.a. 220   X-ray 2.20 Å
  3. 2wju A,B,C,D,...     221 a.a. 220   X-ray 2.30 Å
  4. 4acs A,B,C,D     219 a.a. 215   X-ray 2.10 Å
  5. 1ags A,B     221 a.a. 213   X-ray 2.50 Å
There are no PDB entries containing chloroquine bound to this target protein, although there are 5 entries of the target protein (click the orange, plus icon for a list).
DrugBank drug Target 3:   UniProt id: P01375 (TNFA_HUMAN)  -  Tumor necrosis factor
UniProt id: P01375    232 a.a.  
1. 1a8m A,B,C     152 a.a. 151   X-ray 2.30 Å
  2. 1tnf A,B,C     152 a.a. 151   X-ray 2.60 Å
  3. 3it8 A,B,C,G,...     152 a.a. 151   X-ray 2.80 Å
  4. 3wd5 A     152 a.a. 151   X-ray 3.10 Å
  5. 3l9j T     149 a.a. 149   X-ray 2.10 Å
   more ...
There are no PDB entries containing chloroquine bound to this target protein, although there are 15 entries of the target protein (click the orange, plus icon for a list).
DrugBank drug Target 4:   UniProt id: Q9NR96 (TLR9_HUMAN)  -  Toll-like receptor 9
UniProt id: Q9NR96    1032 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  Secondary structure  Bound drug molecule

 

Other proteins with chloroquine bound in the PDB

There are 2 "non-target" proteins in the PDB containing the chloroquine 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: P16083 ()  -  Ribosyldihydronicotinamide dehydrogenase [quinone] OS=Homo sapiens GN=NQO2 PE=1 SV=5
UniProt id: P16083    230 a.a.  
4fgl A,B,C,D   230 a.a. 229   X-ray 1.20 Å
The PDB contains 1 entry of chloroquine bound to this protein
Protein 2:   UniProt id: Q27743 ()  -  L-lactate dehydrogenase OS=Plasmodium falciparum (isolate CDC / Honduras) PE=1 SV=1
UniProt id: Q27743    315 a.a.  
1cet A   305 a.a. 303   X-ray 2.05 Å
The PDB contains 1 entry of chloroquine 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.

 

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