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DB06616 : bosutinib

Approved drug bosutinib ... 10 targets DB06616

Generic name: bosutinib PDB Het Group: DB8
 
8 structures in PDB
Brand name(s): bosulif.
Formula: C26H29Cl2N5O3
IUPAC Formula: 4-[(2,4-Dichloro-5-Methoxyphenyl)amino]-6-Methoxy-7-[3-(4-Methylpiperazin-1-Yl)propoxy]quinoline-3-
Carbonitrile
PDB name: 4-[(2,4-Dichloro-5-Methoxyphenyl)amino]-6-Methoxy-7-[3-(4-Methylpiperazin-1-Yl)propoxy]quinoline-3-
Carbonitrile

10
There are 10 target proteins defined in DrugBank for this drug.
 10 
10 of these target proteins have one or more structures in the PDB.
 5 
There are 5 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.
Links  
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Information  
Pharmacology
Indication
Action

 

Target proteins

DrugBank drug Target 1:   UniProt id: Q13555 (KCC2G_HUMAN)  -  Calcium/calmodulin-dependent protein kinase type II gamma chain
UniProt id: Q13555    557 a.a.  
1. 2v7o A     305 a.a. 295   X-ray 2.25 Å
  2. 2ux0 A,B,C,D,...     137 a.a. 127   X-ray 2.46 Å
There are no PDB entries containing bosutinib bound to this target protein, although there are 2 entries of the target protein (click the orange, plus icon for a list).
DrugBank drug Target 2:   UniProt id: P11274 (BCR_HUMAN)  -  Breakpoint cluster region protein
UniProt id: P11274    1270 a.a.  
1k1f A,B,C,D,...     67 a.a. 65   X-ray 2.20 Å
There are no PDB entries containing bosutinib bound to this target protein, although there is 1 entry of the target protein in the PDB (see above).
DrugBank drug Target 3:   UniProt id: P00519 (ABL1_HUMAN)  -  Proto-oncogene tyrosine-protein kinase ABL1
UniProt id: P00519    1129 a.a.  
3ue4 A,B   270 a.a. 270   X-ray 2.42 Å
The PDB contains 1 entry of bosutinib bound to this target protein and 49 entries of this target protein in all (click on orange, plus icon for list).
DrugBank drug Target 4:   UniProt id: P07948 (LYN_HUMAN)  -  Tyrosine-protein kinase Lyn
UniProt id: P07948    511 a.a.  
1. 3a4o X     259 a.a. 259   X-ray 3.00 Å
  2. 1w1f A     60 a.a. 60   NMR  
  3. 1wa7 A     60 a.a. 60   NMR  
There are no PDB entries containing bosutinib bound to this target protein, although there are 3 entries of the target protein (click the orange, plus icon for a list).
DrugBank drug Target 5:   UniProt id: P08631 (HCK_HUMAN)  -  Tyrosine-protein kinase HCK
UniProt id: P08631    525 a.a.  
1. 1qcf A     449 a.a. 441   X-ray 2.00 Å
  2. 1ad5 A,B     437 a.a. 436   X-ray 2.60 Å
  3. 2hck A,B     437 a.a. 436   X-ray 3.00 Å
  4. 3vs3 A,B     434 a.a. 429   X-ray 2.17 Å
  5. 3vs6 A,B     434 a.a. 429   X-ray 2.37 Å
   more ...
There are no PDB entries containing bosutinib bound to this target protein, although there are 32 entries of the target protein (click the orange, plus icon for a list).
DrugBank drug Target 6:   UniProt id: P12931 (SRC_HUMAN)  -  Proto-oncogene tyrosine-protein kinase Src
UniProt id: P12931    535 a.a.  
1. 4mxo A,B   266 a.a. 266   X-ray 2.10 Å
  2. 4mxx A,B   266 a.a. 265   X-ray 2.60 Å
  3. 4mxy A,B   266 a.a. 264   X-ray 2.58 Å
  4. 4mxz A,B   266 a.a. 264   X-ray 2.58 Å
The PDB contains 4 entries of bosutinib bound to this target protein and 57 entries of this target protein in all (click on orange, plus icon for list).
DrugBank drug Target 7:   UniProt id: P24941 (CDK2_HUMAN)  -  Cell division protein kinase 2
UniProt id: P24941    297 a.a.  
1. 4gcj A     304 a.a. 297   X-ray 1.42 Å
  2. 3pxz A     302 a.a. 297   X-ray 1.70 Å
  3. 4kd1 A     298 a.a. 297   X-ray 1.70 Å
  4. 1ykr A     298 a.a. 297   X-ray 1.80 Å
  5. 2exm A     298 a.a. 297   X-ray 1.80 Å
   more ...
There are no PDB entries containing bosutinib bound to this target protein, although there are 356 entries of the target protein (click the orange, plus icon for a list).
DrugBank drug Target 8:   UniProt id: Q02750 (MP2K1_HUMAN)  -  Dual specificity mitogen-activated protein kinase kinase 1
UniProt id: Q02750    392 a.a.  
1. 3w8q A     318 a.a. 318   X-ray 2.20 Å
  2. 3eqi A     315 a.a. 315   X-ray 1.90 Å
  3. 3eqd A     315 a.a. 315   X-ray 2.10 Å
  4. 3zls A     315 a.a. 315   X-ray 2.50 Å
  5. 3eqh A     314 a.a. 314   X-ray 2.00 Å
   more ...
There are no PDB entries containing bosutinib bound to this target protein, although there are 37 entries of the target protein (click the orange, plus icon for a list).
DrugBank drug Target 9:   UniProt id: P36507 (MP2K2_HUMAN)  -  Dual specificity mitogen-activated protein kinase kinase 2
UniProt id: P36507    399 a.a.  
1. 1s9i A,B     303 a.a. 303   X-ray 3.20 Å
  2. 4h3q B     12 a.a. 12   X-ray 2.20 Å
There are no PDB entries containing bosutinib bound to this target protein, although there are 2 entries of the target protein (click the orange, plus icon for a list).
DrugBank drug Target 10:   UniProt id: Q9Y2U5 (M3K2_HUMAN)  -  Mitogen-activated protein kinase kinase kinase 2
UniProt id: Q9Y2U5    618 a.a.  
1. 2cu1 A     103 a.a. 91   NMR  
  2. 2npt B     82 a.a. 82   X-ray 1.75 Å
There are no PDB entries containing bosutinib bound to this target protein, although there are 2 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 bosutinib bound in the PDB

There are 3 "non-target" proteins in the PDB containing the bosutinib 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: O94804 ()  -  Serine/threonine-protein kinase 10 OS=Homo sapiens GN=STK10 PE=1 SV=1
UniProt id: O94804    967 a.a.  
5ajq A,B   280 a.a. 280   X-ray 2.20 Å
The PDB contains 1 entry of bosutinib bound to this protein
Protein 2:   UniProt id: P21860 ()  -  Receptor tyrosine-protein kinase erbB-3 OS=Homo sapiens GN=ERBB3 PE=1 SV=1
UniProt id: P21860    1341 a.a.  
4otw A   272 a.a. 272   X-ray 2.51 Å
The PDB contains 1 entry of bosutinib bound to this protein
Protein 3:   UniProt id: Q9UQM7 ()  -  Calcium/calmodulin-dependent protein kinase type II subunit alpha OS=Homo sapiens GN=CAMK2A PE=1 SV=2
UniProt id: Q9UQM7    477 a.a.  
3soa A   436 a.a. 433   X-ray 3.55 Å
The PDB contains 1 entry of bosutinib bound to this protein

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.

 

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