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DB04868 : nilotinib

Approved drug nilotinib ... 2 targets DB04868

Generic name: nilotinib PDB Het Group: NIL
 
2 structures in PDB
Brand name(s): tasigna.
Formula: C28H22F3N7O
IUPAC Formula: 4-Methyl-N-[3-(4-Methyl-1h-Imidazol-1-Yl)-5-(Trifluoromethyl)phenyl]-3-{[4-(Pyridin-3-Yl)pyrimidin-
2-Yl]amino}benzamide
PDB name: Nilotinib

2
There are 2 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 of the drug molecule bound to its target protein.
 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: P00519 (ABL1_HUMAN)  -  Proto-oncogene tyrosine-protein kinase ABL1
UniProt id: P00519    1129 a.a.  
3cs9 A,D   264 a.a. 264   X-ray 2.21 Å
The PDB contains 2 entries of nilotinib bound to this target protein and 47 entries of this target protein in all (click on orange, plus icon for list).
DrugBank drug Target 2:   UniProt id: P10721 (KIT_HUMAN)  -  Mast/stem cell growth factor receptor
UniProt id: P10721    975 a.a.  
1. 2e9w A,B     468 a.a. 466   X-ray 3.50 Å
  2. 2ec8 A     464 a.a. 464   X-ray 3.00 Å
  3. 1qzj A     357 a.a. 357   Theor. model
  4. 1qzk A     357 a.a. 356   Theor. model
  5. 1r01 A     356 a.a. 355   Theor. model
   more ...
There are no PDB entries containing nilotinib bound to this target protein, although there are 13 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 nilotinib bound in the PDB

There is 1 "non-target" protein in the PDB containing the nilotinib 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: Q15759 ()  -  Mitogen-activated protein kinase 11 OS=Homo sapiens GN=MAPK11 PE=1 SV=2
UniProt id: Q15759    363 a.a.  
3gp0 A   333 a.a. 332   X-ray 1.90 Å
The PDB contains 1 entry of nilotinib 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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